2-(4-cyano-N-methyl-2-nitroanilino)-2-methylpropanoic acid

C12H13N3O4 — CID 55123834

IUPAC2-(4-cyano-N-methyl-2-nitroanilino)-2-methylpropanoic acid
SMILESCN(c1ccc(C#N)cc1[N+](=O)[O-])C(C)(C)C(=O)O
InChIInChI=1S/C12H13N3O4/c1-12(2,11(16)17)14(3)9-5-4-8(7-13)6-10(9)15(18)19/h4-6H,1-3H3,(H,16,17)
InChIKeyQNVPFJJTLRJTOD-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.77
Rot. Bonds4

About 2-(4-cyano-N-methyl-2-nitroanilino)-2-methylpropanoic acid

2-(4-cyano-N-methyl-2-nitroanilino)-2-methylpropanoic acid (PubChem CID 55123834) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 2-(4-cyano-N-methyl-2-nitroanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(4-cyano-N-methyl-2-nitroanilino)-2-methylpropanoic acid
PubChem CID55123834
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name2-(4-cyano-N-methyl-2-nitroanilino)-2-methylpropanoic acid
SMILESCN(c1ccc(C#N)cc1[N+](=O)[O-])C(C)(C)C(=O)O
InChIInChI=1S/C12H13N3O4/c1-12(2,11(16)17)14(3)9-5-4-8(7-13)6-10(9)15(18)19/h4-6H,1-3H3,(H,16,17)
InChIKeyQNVPFJJTLRJTOD-UHFFFAOYSA-N
XLogP1.77
TPSA107.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-carbamoyl-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 62819076
2-methyl-2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid
CID 62818914
2-(4-cyano-N-methyl-2-nitroanilino)acetic acid
CID 43517319
N-[2-(4-cyano-N,2-dinitroanilino)ethyl]-N-(4-cyano-2-nitrophenyl)nitramide
CID 135083403
2-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanoic acid
CID 62819258
2-(4-cyano-N-methylanilino)-2-methylpropanoic acid
CID 62819086
2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 66086178
2-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 66110061
4-[(2-hydroxy-3-methoxypropyl)-methylamino]-3-nitrobenzonitrile
CID 54979294
4-[methyl-(4-oxocyclohexyl)amino]-3-nitrobenzonitrile
CID 79119878
4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrobenzonitrile
CID 16960033
(2,4-dinitrophenyl)-methylcarbamic acid
CID 163792600

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-N-methyl-2-nitroanilino)-2-methylpropanoic acid?
The IUPAC name of 2-(4-cyano-N-methyl-2-nitroanilino)-2-methylpropanoic acid (CID 55123834) is 2-(4-cyano-N-methyl-2-nitroanilino)-2-methylpropanoic acid.
What is the SMILES notation for 2-(4-cyano-N-methyl-2-nitroanilino)-2-methylpropanoic acid?
The canonical SMILES for 2-(4-cyano-N-methyl-2-nitroanilino)-2-methylpropanoic acid is CN(c1ccc(C#N)cc1[N+](=O)[O-])C(C)(C)C(=O)O.
What is the InChIKey of 2-(4-cyano-N-methyl-2-nitroanilino)-2-methylpropanoic acid?
The InChIKey is QNVPFJJTLRJTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-12(2,11(16)17)14(3)9-5-4-8(7-13)6-10(9)15(18)19/h4-6H,1-3H3,(H,16,17).
What are the key properties of 2-(4-cyano-N-methyl-2-nitroanilino)-2-methylpropanoic acid?
2-(4-cyano-N-methyl-2-nitroanilino)-2-methylpropanoic acid has a molecular weight of 263.25 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-N-methyl-2-nitroanilino)-2-methylpropanoic acid is sourced from PubChem (CID 55123834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).