3-(3-amino-5-cyano-N-methyl-4-nitroanilino)-2-methylpropanoic acid

C12H14N4O4 — CID 122064710

IUPAC3-(3-amino-5-cyano-N-methyl-4-nitroanilino)-2-methylpropanoic acid
SMILESCC(CN(C)c1cc(N)c([N+](=O)[O-])c(C#N)c1)C(=O)O
InChIInChI=1S/C12H14N4O4/c1-7(12(17)18)6-15(2)9-3-8(5-13)11(16(19)20)10(14)4-9/h3-4,7H,6,14H2,1-2H3,(H,17,18)
InChIKeyIHDLYOLWUJPUKO-UHFFFAOYSA-N
MW278.27 g/mol
LogP1.21
Rot. Bonds5

About 3-(3-amino-5-cyano-N-methyl-4-nitroanilino)-2-methylpropanoic acid

3-(3-amino-5-cyano-N-methyl-4-nitroanilino)-2-methylpropanoic acid (PubChem CID 122064710) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is 3-(3-amino-5-cyano-N-methyl-4-nitroanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3-amino-5-cyano-N-methyl-4-nitroanilino)-2-methylpropanoic acid
PubChem CID122064710
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name3-(3-amino-5-cyano-N-methyl-4-nitroanilino)-2-methylpropanoic acid
SMILESCC(CN(C)c1cc(N)c([N+](=O)[O-])c(C#N)c1)C(=O)O
InChIInChI=1S/C12H14N4O4/c1-7(12(17)18)6-15(2)9-3-8(5-13)11(16(19)20)10(14)4-9/h3-4,7H,6,14H2,1-2H3,(H,17,18)
InChIKeyIHDLYOLWUJPUKO-UHFFFAOYSA-N
XLogP1.21
TPSA133.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-fluoro-N-methyl-5-nitroanilino)-2-methylpropanoic acid
CID 55007391
3-amino-5-(2-bromoacetyl)-2-nitrobenzonitrile
CID 171014112
3-(4-bromo-2-cyano-N-methylanilino)-2-methylpropanoic acid
CID 114890044
methyl 2-(3-amino-5-cyano-4-nitrophenyl)acetate
CID 171012954
(2S)-2-methyl-3-(N-methylanilino)propanoic acid
CID 94253745
(2R)-2-methyl-3-(N-methylanilino)propanoic acid
CID 94253746
3-(2-acetyl-N-methyl-5-nitroanilino)-2-methylpropanoic acid
CID 122064668
2-amino-5-[methyl(2-methylpropyl)amino]benzonitrile
CID 115499082
3-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 66088490
1-(3-amino-N-methyl-4-nitroanilino)propan-2-ol
CID 106751642
2-methyl-3-[methyl-(5-nitro-1H-pyrazol-4-yl)amino]propanoic acid
CID 114995663
3-[(2-cyano-4-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 55170970

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-5-cyano-N-methyl-4-nitroanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(3-amino-5-cyano-N-methyl-4-nitroanilino)-2-methylpropanoic acid (CID 122064710) is 3-(3-amino-5-cyano-N-methyl-4-nitroanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(3-amino-5-cyano-N-methyl-4-nitroanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(3-amino-5-cyano-N-methyl-4-nitroanilino)-2-methylpropanoic acid is CC(CN(C)c1cc(N)c([N+](=O)[O-])c(C#N)c1)C(=O)O.
What is the InChIKey of 3-(3-amino-5-cyano-N-methyl-4-nitroanilino)-2-methylpropanoic acid?
The InChIKey is IHDLYOLWUJPUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-7(12(17)18)6-15(2)9-3-8(5-13)11(16(19)20)10(14)4-9/h3-4,7H,6,14H2,1-2H3,(H,17,18).
What are the key properties of 3-(3-amino-5-cyano-N-methyl-4-nitroanilino)-2-methylpropanoic acid?
3-(3-amino-5-cyano-N-methyl-4-nitroanilino)-2-methylpropanoic acid has a molecular weight of 278.27 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-5-cyano-N-methyl-4-nitroanilino)-2-methylpropanoic acid is sourced from PubChem (CID 122064710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).