2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enoyl]amino]acetic acid

C16H13N3O4 — CID 108843993

IUPAC2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enoyl]amino]acetic acid
SMILESN#C/C(=C/Nc1cccc2c(O)cccc12)C(=O)NCC(=O)O
InChIInChI=1S/C16H13N3O4/c17-7-10(16(23)19-9-15(21)22)8-18-13-5-1-4-12-11(13)3-2-6-14(12)20/h1-6,8,18,20H,9H2,(H,19,23)(H,21,22)/b10-8-
InChIKeyCPXSQHAQBPNQBI-NTMALXAHSA-N
MW311.30 g/mol
LogP1.57
Rot. Bonds5

About 2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enoyl]amino]acetic acid

2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enoyl]amino]acetic acid (PubChem CID 108843993) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enoyl]amino]acetic acid
PubChem CID108843993
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enoyl]amino]acetic acid
SMILESN#C/C(=C/Nc1cccc2c(O)cccc12)C(=O)NCC(=O)O
InChIInChI=1S/C16H13N3O4/c17-7-10(16(23)19-9-15(21)22)8-18-13-5-1-4-12-11(13)3-2-6-14(12)20/h1-6,8,18,20H,9H2,(H,19,23)(H,21,22)/b10-8-
InChIKeyCPXSQHAQBPNQBI-NTMALXAHSA-N
XLogP1.57
TPSA122.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.57
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'}

Analyze 2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enoyl]amino]acetic 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

2-[[(Z)-2-cyano-3-(naphthalen-1-ylamino)prop-2-enoyl]amino]acetic acid
CID 108844136
(Z)-N-benzyl-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide
CID 108842160
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(3-methoxypropyl)prop-2-enamide
CID 108836588
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840690
2-[[(Z)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enoyl]amino]acetic acid
CID 108843944
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838826
2-[[(Z)-2-cyano-3-(2,6-dichloroanilino)prop-2-enoyl]amino]acetic acid
CID 108844207
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(2-methoxyphenyl)prop-2-enamide
CID 108820969
2-[[(Z)-2-cyano-3-(4-iodoanilino)prop-2-enoyl]amino]acetic acid
CID 108844199
(Z)-2-cyano-N-[1-(4-ethylphenyl)ethyl]-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide
CID 108848469
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108842954
3-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]benzoic acid
CID 108842806

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enoyl]amino]acetic acid (CID 108843993) is 2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enoyl]amino]acetic acid is N#C/C(=C/Nc1cccc2c(O)cccc12)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enoyl]amino]acetic acid?
The InChIKey is CPXSQHAQBPNQBI-NTMALXAHSA-N. The full InChI is InChI=1S/C16H13N3O4/c17-7-10(16(23)19-9-15(21)22)8-18-13-5-1-4-12-11(13)3-2-6-14(12)20/h1-6,8,18,20H,9H2,(H,19,23)(H,21,22)/b10-8-.
What are the key properties of 2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enoyl]amino]acetic acid?
2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enoyl]amino]acetic acid has a molecular weight of 311.30 g/mol, XLogP of 1.57, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 108843993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).