3-[(2,2-dicyano-1-phenylethenyl)amino]but-2-enoic acid

C14H11N3O2 — CID 71337414

IUPAC3-[(2,2-dicyano-1-phenylethenyl)amino]but-2-enoic acid
SMILESCC(=CC(=O)O)NC(=C(C#N)C#N)c1ccccc1
InChIInChI=1S/C14H11N3O2/c1-10(7-13(18)19)17-14(12(8-15)9-16)11-5-3-2-4-6-11/h2-7,17H,1H3,(H,18,19)
InChIKeyAVPJUDRCFDUHHV-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.02
Rot. Bonds4

About 3-[(2,2-dicyano-1-phenylethenyl)amino]but-2-enoic acid

3-[(2,2-dicyano-1-phenylethenyl)amino]but-2-enoic acid (PubChem CID 71337414) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 3-[(2,2-dicyano-1-phenylethenyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name3-[(2,2-dicyano-1-phenylethenyl)amino]but-2-enoic acid
PubChem CID71337414
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name3-[(2,2-dicyano-1-phenylethenyl)amino]but-2-enoic acid
SMILESCC(=CC(=O)O)NC(=C(C#N)C#N)c1ccccc1
InChIInChI=1S/C14H11N3O2/c1-10(7-13(18)19)17-14(12(8-15)9-16)11-5-3-2-4-6-11/h2-7,17H,1H3,(H,18,19)
InChIKeyAVPJUDRCFDUHHV-UHFFFAOYSA-N
XLogP2.02
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[(2,2-dicyano-1-phenylethenyl)amino]but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-oxo-2-phenylpent-2-enenitrile
CID 91279412
(E)-3-anilinobut-2-enoic acid
CID 89350388
methyl (Z)-2-cyano-3-(ethanethioylamino)-3-phenylprop-2-enoate
CID 10039407
acetic acid;diphenylmethanone;hydrate
CID 161284686
acetonitrile;1-phenylethanone
CID 67822280
(Z)-3-methyl-1-phenylpent-3-en-1-one
CID 101075943
(E)-3-methyl-4-phenylbut-2-enoic acid
CID 6369541
N-carbonocyanidoylbenzamide
CID 121227366
3-methyl-4-phenylbut-2-enoic acid
CID 22414
(Z)-3-(methylamino)-3-phenylprop-2-enoic acid
CID 69082862
N'-(1,2,2-tricyanoethenyl)benzohydrazide
CID 569500
(Z)-3-acetamido-2-methyl-3-phenylprop-2-enoic acid
CID 14280418

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dicyano-1-phenylethenyl)amino]but-2-enoic acid?
The IUPAC name of 3-[(2,2-dicyano-1-phenylethenyl)amino]but-2-enoic acid (CID 71337414) is 3-[(2,2-dicyano-1-phenylethenyl)amino]but-2-enoic acid.
What is the SMILES notation for 3-[(2,2-dicyano-1-phenylethenyl)amino]but-2-enoic acid?
The canonical SMILES for 3-[(2,2-dicyano-1-phenylethenyl)amino]but-2-enoic acid is CC(=CC(=O)O)NC(=C(C#N)C#N)c1ccccc1.
What is the InChIKey of 3-[(2,2-dicyano-1-phenylethenyl)amino]but-2-enoic acid?
The InChIKey is AVPJUDRCFDUHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2/c1-10(7-13(18)19)17-14(12(8-15)9-16)11-5-3-2-4-6-11/h2-7,17H,1H3,(H,18,19).
What are the key properties of 3-[(2,2-dicyano-1-phenylethenyl)amino]but-2-enoic acid?
3-[(2,2-dicyano-1-phenylethenyl)amino]but-2-enoic acid has a molecular weight of 253.26 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dicyano-1-phenylethenyl)amino]but-2-enoic acid is sourced from PubChem (CID 71337414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).