4-[[(Z)-2-cyano-3-(1-methylpyrrol-2-yl)prop-2-enoyl]amino]benzoic acid

C16H13N3O3 — CID 47005709

IUPAC4-[[(Z)-2-cyano-3-(1-methylpyrrol-2-yl)prop-2-enoyl]amino]benzoic acid
SMILESCn1cccc1/C=C(/C#N)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H13N3O3/c1-19-8-2-3-14(19)9-12(10-17)15(20)18-13-6-4-11(5-7-13)16(21)22/h2-9H,1H3,(H,18,20)(H,21,22)/b12-9-
InChIKeyVOGIDDMVSVKFOS-XFXZXTDPSA-N
MW295.30 g/mol
LogP2.27
Rot. Bonds4

About 4-[[(Z)-2-cyano-3-(1-methylpyrrol-2-yl)prop-2-enoyl]amino]benzoic acid

4-[[(Z)-2-cyano-3-(1-methylpyrrol-2-yl)prop-2-enoyl]amino]benzoic acid (PubChem CID 47005709) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-(1-methylpyrrol-2-yl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-(1-methylpyrrol-2-yl)prop-2-enoyl]amino]benzoic acid
PubChem CID47005709
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name4-[[(Z)-2-cyano-3-(1-methylpyrrol-2-yl)prop-2-enoyl]amino]benzoic acid
SMILESCn1cccc1/C=C(/C#N)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H13N3O3/c1-19-8-2-3-14(19)9-12(10-17)15(20)18-13-6-4-11(5-7-13)16(21)22/h2-9H,1H3,(H,18,20)(H,21,22)/b12-9-
InChIKeyVOGIDDMVSVKFOS-XFXZXTDPSA-N
XLogP2.27
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-N-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide
CID 124624476
4-[2-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
CID 126249201
4-[[(E)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 7912222
4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]benzoic acid
CID 957163
4-[5-[(E)-3-(4-carboxyanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 45326893
(Z)-2-cyano-N-(2-ethylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide
CID 126102282
3-[2-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
CID 126108172
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide
CID 124642825
2-cyano-N-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide
CID 4557075
4-[[(Z)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]amino]benzoic acid
CID 2094514
4-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]benzoic acid
CID 3671587
4-[[2-cyano-3-[4-(methoxymethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 126806158

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-3-(1-methylpyrrol-2-yl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(Z)-2-cyano-3-(1-methylpyrrol-2-yl)prop-2-enoyl]amino]benzoic acid (CID 47005709) is 4-[[(Z)-2-cyano-3-(1-methylpyrrol-2-yl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-(1-methylpyrrol-2-yl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(Z)-2-cyano-3-(1-methylpyrrol-2-yl)prop-2-enoyl]amino]benzoic acid is Cn1cccc1/C=C(/C#N)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(Z)-2-cyano-3-(1-methylpyrrol-2-yl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is VOGIDDMVSVKFOS-XFXZXTDPSA-N. The full InChI is InChI=1S/C16H13N3O3/c1-19-8-2-3-14(19)9-12(10-17)15(20)18-13-6-4-11(5-7-13)16(21)22/h2-9H,1H3,(H,18,20)(H,21,22)/b12-9-.
What are the key properties of 4-[[(Z)-2-cyano-3-(1-methylpyrrol-2-yl)prop-2-enoyl]amino]benzoic acid?
4-[[(Z)-2-cyano-3-(1-methylpyrrol-2-yl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 295.30 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-cyano-3-(1-methylpyrrol-2-yl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 47005709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).