3-[[(Z)-2-cyano-3-[(3-methoxy-3-oxopropyl)amino]prop-2-enoyl]amino]benzoic acid

C15H15N3O5 — CID 108816370

IUPAC3-[[(Z)-2-cyano-3-[(3-methoxy-3-oxopropyl)amino]prop-2-enoyl]amino]benzoic acid
SMILESCOC(=O)CCN/C=C(/C#N)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C15H15N3O5/c1-23-13(19)5-6-17-9-11(8-16)14(20)18-12-4-2-3-10(7-12)15(21)22/h2-4,7,9,17H,5-6H2,1H3,(H,18,20)(H,21,22)/b11-9-
InChIKeySXZMFCSQEHKIRM-LUAWRHEFSA-N
MW317.30 g/mol
LogP0.88
Rot. Bonds7

About 3-[[(Z)-2-cyano-3-[(3-methoxy-3-oxopropyl)amino]prop-2-enoyl]amino]benzoic acid

3-[[(Z)-2-cyano-3-[(3-methoxy-3-oxopropyl)amino]prop-2-enoyl]amino]benzoic acid (PubChem CID 108816370) has the molecular formula C15H15N3O5 and a molecular weight of 317.30 g/mol. Its IUPAC name is 3-[[(Z)-2-cyano-3-[(3-methoxy-3-oxopropyl)amino]prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(Z)-2-cyano-3-[(3-methoxy-3-oxopropyl)amino]prop-2-enoyl]amino]benzoic acid
PubChem CID108816370
Molecular FormulaC15H15N3O5
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Name3-[[(Z)-2-cyano-3-[(3-methoxy-3-oxopropyl)amino]prop-2-enoyl]amino]benzoic acid
SMILESCOC(=O)CCN/C=C(/C#N)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C15H15N3O5/c1-23-13(19)5-6-17-9-11(8-16)14(20)18-12-4-2-3-10(7-12)15(21)22/h2-4,7,9,17H,5-6H2,1H3,(H,18,20)(H,21,22)/b11-9-
InChIKeySXZMFCSQEHKIRM-LUAWRHEFSA-N
XLogP0.88
TPSA128.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(pentylamino)prop-2-enoyl]amino]benzoic acid
CID 108816206
3-[[(Z)-3-(2-acetamidoethylamino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816310
3-[[(Z)-2-cyano-3-(5-hydroxypentylamino)prop-2-enoyl]amino]benzoic acid
CID 108816242
3-[[(Z)-2-cyano-3-[2-(3-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoic acid
CID 108816391
3-[[(Z)-3-(benzylamino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816120
3-[[(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816398
3-[[(Z)-2-cyano-3-(4-methoxyanilino)prop-2-enoyl]amino]benzoic acid
CID 108816083
3-[[(Z)-2-cyano-3-[2-(3-fluorophenyl)ethylamino]prop-2-enoyl]amino]benzoic acid
CID 108816393
methyl 3-[[(Z)-2-cyano-3-(2-cyanoanilino)-3-oxoprop-1-enyl]amino]propanoate
CID 108826809
3-[[(Z)-2-cyano-3-(2-methoxycarbonylanilino)prop-2-enoyl]amino]benzoic acid
CID 108816145
3-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108818291
3-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]benzoic acid
CID 108816304

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-cyano-3-[(3-methoxy-3-oxopropyl)amino]prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[(Z)-2-cyano-3-[(3-methoxy-3-oxopropyl)amino]prop-2-enoyl]amino]benzoic acid (CID 108816370) is 3-[[(Z)-2-cyano-3-[(3-methoxy-3-oxopropyl)amino]prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(Z)-2-cyano-3-[(3-methoxy-3-oxopropyl)amino]prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(Z)-2-cyano-3-[(3-methoxy-3-oxopropyl)amino]prop-2-enoyl]amino]benzoic acid is COC(=O)CCN/C=C(/C#N)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(Z)-2-cyano-3-[(3-methoxy-3-oxopropyl)amino]prop-2-enoyl]amino]benzoic acid?
The InChIKey is SXZMFCSQEHKIRM-LUAWRHEFSA-N. The full InChI is InChI=1S/C15H15N3O5/c1-23-13(19)5-6-17-9-11(8-16)14(20)18-12-4-2-3-10(7-12)15(21)22/h2-4,7,9,17H,5-6H2,1H3,(H,18,20)(H,21,22)/b11-9-.
What are the key properties of 3-[[(Z)-2-cyano-3-[(3-methoxy-3-oxopropyl)amino]prop-2-enoyl]amino]benzoic acid?
3-[[(Z)-2-cyano-3-[(3-methoxy-3-oxopropyl)amino]prop-2-enoyl]amino]benzoic acid has a molecular weight of 317.30 g/mol, XLogP of 0.88, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-cyano-3-[(3-methoxy-3-oxopropyl)amino]prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 108816370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).