3-[[(Z)-3-[4-(carboxymethyl)anilino]-2-cyanoprop-2-enoyl]amino]benzoic acid

C19H15N3O5 — CID 108816209

IUPAC3-[[(Z)-3-[4-(carboxymethyl)anilino]-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C/Nc1ccc(CC(=O)O)cc1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C19H15N3O5/c20-10-14(11-21-15-6-4-12(5-7-15)8-17(23)24)18(25)22-16-3-1-2-13(9-16)19(26)27/h1-7,9,11,21H,8H2,(H,22,25)(H,23,24)(H,26,27)/b14-11-
InChIKeyCPSOWCQKKMOGJO-KAMYIIQDSA-N
MW365.35 g/mol
LogP2.47
Rot. Bonds7

About 3-[[(Z)-3-[4-(carboxymethyl)anilino]-2-cyanoprop-2-enoyl]amino]benzoic acid

3-[[(Z)-3-[4-(carboxymethyl)anilino]-2-cyanoprop-2-enoyl]amino]benzoic acid (PubChem CID 108816209) has the molecular formula C19H15N3O5 and a molecular weight of 365.35 g/mol. Its IUPAC name is 3-[[(Z)-3-[4-(carboxymethyl)anilino]-2-cyanoprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(Z)-3-[4-(carboxymethyl)anilino]-2-cyanoprop-2-enoyl]amino]benzoic acid
PubChem CID108816209
Molecular FormulaC19H15N3O5
Molecular Weight365.35 g/mol
Exact Mass365.10
IUPAC Name3-[[(Z)-3-[4-(carboxymethyl)anilino]-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C/Nc1ccc(CC(=O)O)cc1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C19H15N3O5/c20-10-14(11-21-15-6-4-12(5-7-15)8-17(23)24)18(25)22-16-3-1-2-13(9-16)19(26)27/h1-7,9,11,21H,8H2,(H,22,25)(H,23,24)(H,26,27)/b14-11-
InChIKeyCPSOWCQKKMOGJO-KAMYIIQDSA-N
XLogP2.47
TPSA139.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

3-[[(Z)-2-cyano-3-(4-methoxyanilino)prop-2-enoyl]amino]benzoic acid
CID 108816083
3-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108818291
3-[[(Z)-3-(benzylamino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816120
3-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108860648
3-[[(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816398
2-[4-[[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetic acid
CID 108824411
3-[[(Z)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]amino]benzoic acid
CID 108852863
(Z)-3-(4-acetamidoanilino)-N-(3-acetylphenyl)-2-cyanoprop-2-enamide
CID 108856600
(Z)-N-(3-acetylphenyl)-3-(4-tert-butylanilino)-2-cyanoprop-2-enamide
CID 108856828
3-[[(Z)-2-cyano-3-[2-(3-fluorophenyl)ethylamino]prop-2-enoyl]amino]benzoic acid
CID 108816393
3-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]benzoic acid
CID 108816314
4-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823324

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-3-[4-(carboxymethyl)anilino]-2-cyanoprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[(Z)-3-[4-(carboxymethyl)anilino]-2-cyanoprop-2-enoyl]amino]benzoic acid (CID 108816209) is 3-[[(Z)-3-[4-(carboxymethyl)anilino]-2-cyanoprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(Z)-3-[4-(carboxymethyl)anilino]-2-cyanoprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(Z)-3-[4-(carboxymethyl)anilino]-2-cyanoprop-2-enoyl]amino]benzoic acid is N#C/C(=C/Nc1ccc(CC(=O)O)cc1)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(Z)-3-[4-(carboxymethyl)anilino]-2-cyanoprop-2-enoyl]amino]benzoic acid?
The InChIKey is CPSOWCQKKMOGJO-KAMYIIQDSA-N. The full InChI is InChI=1S/C19H15N3O5/c20-10-14(11-21-15-6-4-12(5-7-15)8-17(23)24)18(25)22-16-3-1-2-13(9-16)19(26)27/h1-7,9,11,21H,8H2,(H,22,25)(H,23,24)(H,26,27)/b14-11-.
What are the key properties of 3-[[(Z)-3-[4-(carboxymethyl)anilino]-2-cyanoprop-2-enoyl]amino]benzoic acid?
3-[[(Z)-3-[4-(carboxymethyl)anilino]-2-cyanoprop-2-enoyl]amino]benzoic acid has a molecular weight of 365.35 g/mol, XLogP of 2.47, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-3-[4-(carboxymethyl)anilino]-2-cyanoprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 108816209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).