3-(3-cyano-N-methyl-4-nitroanilino)propanoic acid

C11H11N3O4 — CID 113324125

IUPAC3-(3-cyano-N-methyl-4-nitroanilino)propanoic acid
SMILESCN(CCC(=O)O)c1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C11H11N3O4/c1-13(5-4-11(15)16)9-2-3-10(14(17)18)8(6-9)7-12/h2-3,6H,4-5H2,1H3,(H,15,16)
InChIKeyXTEYGQZSTGHPKB-UHFFFAOYSA-N
MW249.23 g/mol
LogP1.38
Rot. Bonds5

About 3-(3-cyano-N-methyl-4-nitroanilino)propanoic acid

3-(3-cyano-N-methyl-4-nitroanilino)propanoic acid (PubChem CID 113324125) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 3-(3-cyano-N-methyl-4-nitroanilino)propanoic acid.

Molecular Properties

Compound Name3-(3-cyano-N-methyl-4-nitroanilino)propanoic acid
PubChem CID113324125
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name3-(3-cyano-N-methyl-4-nitroanilino)propanoic acid
SMILESCN(CCC(=O)O)c1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C11H11N3O4/c1-13(5-4-11(15)16)9-2-3-10(14(17)18)8(6-9)7-12/h2-3,6H,4-5H2,1H3,(H,15,16)
InChIKeyXTEYGQZSTGHPKB-UHFFFAOYSA-N
XLogP1.38
TPSA107.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 51.38
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-(3-cyano-N-methyl-4-nitroanilino)acetic acid
CID 115499866
3-(3-cyano-N-ethyl-4-nitroanilino)propanoic acid
CID 115499893
5-[methyl(propan-2-yl)amino]-2-nitrobenzonitrile
CID 115500859
4-(N,3-dimethyl-4-nitroanilino)butanoic acid
CID 43436076
2-[3-cyano-N-(2-methylpropyl)-4-nitroanilino]acetic acid
CID 115499914
5-[azetidin-3-yl(methyl)amino]-2-nitrobenzonitrile
CID 113324219
5-[(3,4-dichlorophenyl)methyl-methylamino]-2-nitrobenzonitrile
CID 125469507
2-(3-cyano-N-ethyl-4-nitroanilino)-N-ethylacetamide
CID 115501053
methyl 2-(3-cyano-N-ethyl-4-nitroanilino)acetate
CID 115500664
5-[methyl(pyrrolidin-2-ylmethyl)amino]-2-nitrobenzonitrile
CID 106618500
4-(3-ethoxy-N-methyl-4-nitroanilino)butanoic acid
CID 63671742
5-[(5-bromothiophen-3-yl)methyl-methylamino]-2-nitrobenzonitrile
CID 115501051

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-N-methyl-4-nitroanilino)propanoic acid?
The IUPAC name of 3-(3-cyano-N-methyl-4-nitroanilino)propanoic acid (CID 113324125) is 3-(3-cyano-N-methyl-4-nitroanilino)propanoic acid.
What is the SMILES notation for 3-(3-cyano-N-methyl-4-nitroanilino)propanoic acid?
The canonical SMILES for 3-(3-cyano-N-methyl-4-nitroanilino)propanoic acid is CN(CCC(=O)O)c1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 3-(3-cyano-N-methyl-4-nitroanilino)propanoic acid?
The InChIKey is XTEYGQZSTGHPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c1-13(5-4-11(15)16)9-2-3-10(14(17)18)8(6-9)7-12/h2-3,6H,4-5H2,1H3,(H,15,16).
What are the key properties of 3-(3-cyano-N-methyl-4-nitroanilino)propanoic acid?
3-(3-cyano-N-methyl-4-nitroanilino)propanoic acid has a molecular weight of 249.23 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-N-methyl-4-nitroanilino)propanoic acid is sourced from PubChem (CID 113324125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).