AG00CLK9

40236-20-2 | 1H-Pyrrole-2-carboxaldehyde,3,5-dimethyl-4-nitro-(9CI)

AG00CLK9

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CAS Number	40236-20-2
Catalog Number	AG00CLK9(AGN-PC-04YV15)
Chemical Name	1H-Pyrrole-2-carboxaldehyde,3,5-dimethyl-4-nitro-(9CI)
IUPAC Name	3,5-dimethyl-4-nitro-1H-pyrrole-2-carbaldehyde
InChI	InChI=1S/C7H8N2O3/c1-4-6(3-10)8-5(2)7(4)9(11)12/h3,8H,1-2H3
InChI Key	OOVLXRNEZYLZRL-UHFFFAOYSA-N
MDL Number	MFCD18810188
Molecular Formula	C7H8N2O3
Molecular Weight	168.1500
SMILES	O=CC1=C(C)C([N+]([O-])=O)=C(C)N1
Synonyms	3,5-Dimethyl-4-nitro-1H-pyrrole-2-carbaldehyde, 40236-20-2, AK122858, SCHEMBL14854612, DTXSID10648578, 5377AB, FCH999201, MFCD18810188, ZINC37624307, AKOS016012182, DS-6752, AX8247036, 1H-Pyrrole-2-carboxaldehyde,3,5-dimethyl-4-nitro-(9CI), C7H8N2O3, 1H-Pyrrole-2-carboxaldehyde, 3,5-dimethyl-4-nitro- (9CI),

Complexity	201
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	168.053g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	168.152g/mol
Monoisotopic Mass	168.053g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	78.7A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

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