(Z)-2-cyano-3-(2-hydroxy-5-methylanilino)-N-(4-nitrophenyl)prop-2-enamide

C17H14N4O4 — CID 108853029

IUPAC(Z)-2-cyano-3-(2-hydroxy-5-methylanilino)-N-(4-nitrophenyl)prop-2-enamide
SMILESCc1ccc(O)c(N/C=C(/C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H14N4O4/c1-11-2-7-16(22)15(8-11)19-10-12(9-18)17(23)20-13-3-5-14(6-4-13)21(24)25/h2-8,10,19,22H,1H3,(H,20,23)/b12-10-
InChIKeyXZTFICJWGDZFJB-BENRWUELSA-N
MW338.32 g/mol
LogP3.07
Rot. Bonds5

About (Z)-2-cyano-3-(2-hydroxy-5-methylanilino)-N-(4-nitrophenyl)prop-2-enamide

(Z)-2-cyano-3-(2-hydroxy-5-methylanilino)-N-(4-nitrophenyl)prop-2-enamide (PubChem CID 108853029) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2-hydroxy-5-methylanilino)-N-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2-hydroxy-5-methylanilino)-N-(4-nitrophenyl)prop-2-enamide
PubChem CID108853029
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Name(Z)-2-cyano-3-(2-hydroxy-5-methylanilino)-N-(4-nitrophenyl)prop-2-enamide
SMILESCc1ccc(O)c(N/C=C(/C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H14N4O4/c1-11-2-7-16(22)15(8-11)19-10-12(9-18)17(23)20-13-3-5-14(6-4-13)21(24)25/h2-8,10,19,22H,1H3,(H,20,23)/b12-10-
InChIKeyXZTFICJWGDZFJB-BENRWUELSA-N
XLogP3.07
TPSA128.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-2-cyano-3-(2-hydroxy-5-methylanilino)-N-(4-nitrophenyl)prop-2-enamide 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

(Z)-N-(4-aminophenyl)-2-cyano-3-(2-hydroxy-5-methylanilino)prop-2-enamide
CID 108818080
(Z)-2-cyano-N-(4-fluorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide
CID 7708098
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(2-hydroxy-5-methylanilino)prop-2-enamide
CID 108859538
(Z)-2-cyano-N-(2-cyanophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide
CID 108826655
(Z)-2-cyano-3-(2,6-dimethylanilino)-N-(4-nitrophenyl)prop-2-enamide
CID 108853155
(Z)-2-cyano-3-[(4-methylphenyl)methylamino]-N-(4-nitrophenyl)prop-2-enamide
CID 108852993
(Z)-3-(2-chloroanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 108852885
(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 108852979
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide
CID 108857505
(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858598
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820625
3-[[(Z)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]amino]benzoic acid
CID 108852863

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2-hydroxy-5-methylanilino)-N-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2-hydroxy-5-methylanilino)-N-(4-nitrophenyl)prop-2-enamide (CID 108853029) is (Z)-2-cyano-3-(2-hydroxy-5-methylanilino)-N-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2-hydroxy-5-methylanilino)-N-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2-hydroxy-5-methylanilino)-N-(4-nitrophenyl)prop-2-enamide is Cc1ccc(O)c(N/C=C(/C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of (Z)-2-cyano-3-(2-hydroxy-5-methylanilino)-N-(4-nitrophenyl)prop-2-enamide?
The InChIKey is XZTFICJWGDZFJB-BENRWUELSA-N. The full InChI is InChI=1S/C17H14N4O4/c1-11-2-7-16(22)15(8-11)19-10-12(9-18)17(23)20-13-3-5-14(6-4-13)21(24)25/h2-8,10,19,22H,1H3,(H,20,23)/b12-10-.
What are the key properties of (Z)-2-cyano-3-(2-hydroxy-5-methylanilino)-N-(4-nitrophenyl)prop-2-enamide?
(Z)-2-cyano-3-(2-hydroxy-5-methylanilino)-N-(4-nitrophenyl)prop-2-enamide has a molecular weight of 338.32 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2-hydroxy-5-methylanilino)-N-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 108853029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).