4-[[(Z)-2-cyano-3-(furan-2-ylmethylamino)prop-2-enoyl]amino]benzoic acid

C16H13N3O4 — CID 108823262

IUPAC4-[[(Z)-2-cyano-3-(furan-2-ylmethylamino)prop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C/NCc1ccco1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H13N3O4/c17-8-12(9-18-10-14-2-1-7-23-14)15(20)19-13-5-3-11(4-6-13)16(21)22/h1-7,9,18H,10H2,(H,19,20)(H,21,22)/b12-9-
InChIKeyZRVJPQFOAFQODA-XFXZXTDPSA-N
MW311.30 g/mol
LogP2.11
Rot. Bonds6

About 4-[[(Z)-2-cyano-3-(furan-2-ylmethylamino)prop-2-enoyl]amino]benzoic acid

4-[[(Z)-2-cyano-3-(furan-2-ylmethylamino)prop-2-enoyl]amino]benzoic acid (PubChem CID 108823262) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-(furan-2-ylmethylamino)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-(furan-2-ylmethylamino)prop-2-enoyl]amino]benzoic acid
PubChem CID108823262
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name4-[[(Z)-2-cyano-3-(furan-2-ylmethylamino)prop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C/NCc1ccco1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H13N3O4/c17-8-12(9-18-10-14-2-1-7-23-14)15(20)19-13-5-3-11(4-6-13)16(21)22/h1-7,9,18H,10H2,(H,19,20)(H,21,22)/b12-9-
InChIKeyZRVJPQFOAFQODA-XFXZXTDPSA-N
XLogP2.11
TPSA115.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.11
H-Bond Donors ≤ 53
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

4-[[(Z)-2-cyano-3-(prop-2-enylamino)prop-2-enoyl]amino]benzoic acid
CID 108823334
(Z)-2-cyano-3-(furan-2-ylmethylamino)-N-propan-2-ylprop-2-enamide
CID 108829588
4-[[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108816956
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(furan-2-ylmethylamino)prop-2-enamide
CID 108857466
3-[[(Z)-3-(benzylamino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816120
4-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823324
4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoic acid
CID 108823231
2-[[(Z)-2-cyano-3-(furan-2-ylmethylamino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846286
4-[[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108849303
4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108856239
(Z)-2-cyano-3-(furan-2-ylmethylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815444
4-[[[(Z)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108853396

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-3-(furan-2-ylmethylamino)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(Z)-2-cyano-3-(furan-2-ylmethylamino)prop-2-enoyl]amino]benzoic acid (CID 108823262) is 4-[[(Z)-2-cyano-3-(furan-2-ylmethylamino)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-(furan-2-ylmethylamino)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(Z)-2-cyano-3-(furan-2-ylmethylamino)prop-2-enoyl]amino]benzoic acid is N#C/C(=C/NCc1ccco1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(Z)-2-cyano-3-(furan-2-ylmethylamino)prop-2-enoyl]amino]benzoic acid?
The InChIKey is ZRVJPQFOAFQODA-XFXZXTDPSA-N. The full InChI is InChI=1S/C16H13N3O4/c17-8-12(9-18-10-14-2-1-7-23-14)15(20)19-13-5-3-11(4-6-13)16(21)22/h1-7,9,18H,10H2,(H,19,20)(H,21,22)/b12-9-.
What are the key properties of 4-[[(Z)-2-cyano-3-(furan-2-ylmethylamino)prop-2-enoyl]amino]benzoic acid?
4-[[(Z)-2-cyano-3-(furan-2-ylmethylamino)prop-2-enoyl]amino]benzoic acid has a molecular weight of 311.30 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-cyano-3-(furan-2-ylmethylamino)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 108823262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).