(Z)-2-cyano-3-(2-cyanoethylamino)-N-(3-hydroxyphenyl)prop-2-enamide

C13H12N4O2 — CID 108817155

IUPAC(Z)-2-cyano-3-(2-cyanoethylamino)-N-(3-hydroxyphenyl)prop-2-enamide
SMILESN#CCCN/C=C(/C#N)C(=O)Nc1cccc(O)c1
InChIInChI=1S/C13H12N4O2/c14-5-2-6-16-9-10(8-15)13(19)17-11-3-1-4-12(18)7-11/h1,3-4,7,9,16,18H,2,6H2,(H,17,19)/b10-9-
InChIKeyLILLMLZLZRTSMX-KTKRTIGZSA-N
MW256.27 g/mol
LogP1.24
Rot. Bonds5

About (Z)-2-cyano-3-(2-cyanoethylamino)-N-(3-hydroxyphenyl)prop-2-enamide

(Z)-2-cyano-3-(2-cyanoethylamino)-N-(3-hydroxyphenyl)prop-2-enamide (PubChem CID 108817155) has the molecular formula C13H12N4O2 and a molecular weight of 256.27 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2-cyanoethylamino)-N-(3-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2-cyanoethylamino)-N-(3-hydroxyphenyl)prop-2-enamide
PubChem CID108817155
Molecular FormulaC13H12N4O2
Molecular Weight256.27 g/mol
Exact Mass256.10
IUPAC Name(Z)-2-cyano-3-(2-cyanoethylamino)-N-(3-hydroxyphenyl)prop-2-enamide
SMILESN#CCCN/C=C(/C#N)C(=O)Nc1cccc(O)c1
InChIInChI=1S/C13H12N4O2/c14-5-2-6-16-9-10(8-15)13(19)17-11-3-1-4-12(18)7-11/h1,3-4,7,9,16,18H,2,6H2,(H,17,19)/b10-9-
InChIKeyLILLMLZLZRTSMX-KTKRTIGZSA-N
XLogP1.24
TPSA108.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(Z)-2-cyano-N-(3-hydroxyphenyl)-3-(3-hydroxypropylamino)prop-2-enamide
CID 108816974
(Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-hydroxyphenyl)prop-2-enamide
CID 108817027
4-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]butanoic acid
CID 108816876
(Z)-2-cyano-N-(3-hydroxyphenyl)-3-(3-propan-2-yloxypropylamino)prop-2-enamide
CID 108816983
(Z)-3-anilino-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide
CID 108816953
(Z)-2-cyano-3-(4-hydroxyanilino)-N-(3-hydroxyphenyl)prop-2-enamide
CID 108816826
(Z)-2-cyano-3-[(4-fluorophenyl)methylamino]-N-(3-hydroxyphenyl)prop-2-enamide
CID 108817044
4-[[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108816956
2-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]propanoic acid
CID 108816873
(Z)-3-(3-chloroanilino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide
CID 108816915
(Z)-2-cyano-3-(2,5-dimethylanilino)-N-(3-hydroxyphenyl)prop-2-enamide
CID 108817050
2-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108816875

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2-cyanoethylamino)-N-(3-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2-cyanoethylamino)-N-(3-hydroxyphenyl)prop-2-enamide (CID 108817155) is (Z)-2-cyano-3-(2-cyanoethylamino)-N-(3-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2-cyanoethylamino)-N-(3-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2-cyanoethylamino)-N-(3-hydroxyphenyl)prop-2-enamide is N#CCCN/C=C(/C#N)C(=O)Nc1cccc(O)c1.
What is the InChIKey of (Z)-2-cyano-3-(2-cyanoethylamino)-N-(3-hydroxyphenyl)prop-2-enamide?
The InChIKey is LILLMLZLZRTSMX-KTKRTIGZSA-N. The full InChI is InChI=1S/C13H12N4O2/c14-5-2-6-16-9-10(8-15)13(19)17-11-3-1-4-12(18)7-11/h1,3-4,7,9,16,18H,2,6H2,(H,17,19)/b10-9-.
What are the key properties of (Z)-2-cyano-3-(2-cyanoethylamino)-N-(3-hydroxyphenyl)prop-2-enamide?
(Z)-2-cyano-3-(2-cyanoethylamino)-N-(3-hydroxyphenyl)prop-2-enamide has a molecular weight of 256.27 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2-cyanoethylamino)-N-(3-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 108817155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).