2-(2,5-dihydroxybenzoyl)-3-phenylprop-2-enenitrile

C16H11NO3 — CID 142661598

IUPAC2-(2,5-dihydroxybenzoyl)-3-phenylprop-2-enenitrile
SMILESN#CC(=Cc1ccccc1)C(=O)c1cc(O)ccc1O
InChIInChI=1S/C16H11NO3/c17-10-12(8-11-4-2-1-3-5-11)16(20)14-9-13(18)6-7-15(14)19/h1-9,18-19H
InChIKeyOVXLYVNAXJVXBA-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.89
Rot. Bonds3

About 2-(2,5-dihydroxybenzoyl)-3-phenylprop-2-enenitrile

2-(2,5-dihydroxybenzoyl)-3-phenylprop-2-enenitrile (PubChem CID 142661598) has the molecular formula C16H11NO3 and a molecular weight of 265.27 g/mol. Its IUPAC name is 2-(2,5-dihydroxybenzoyl)-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name2-(2,5-dihydroxybenzoyl)-3-phenylprop-2-enenitrile
PubChem CID142661598
Molecular FormulaC16H11NO3
Molecular Weight265.27 g/mol
Exact Mass265.07
IUPAC Name2-(2,5-dihydroxybenzoyl)-3-phenylprop-2-enenitrile
SMILESN#CC(=Cc1ccccc1)C(=O)c1cc(O)ccc1O
InChIInChI=1S/C16H11NO3/c17-10-12(8-11-4-2-1-3-5-11)16(20)14-9-13(18)6-7-15(14)19/h1-9,18-19H
InChIKeyOVXLYVNAXJVXBA-UHFFFAOYSA-N
XLogP2.89
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-benzoyl-3-(3-bromo-4-hydroxyphenyl)prop-2-enenitrile
CID 21381885
(E)-2-(2-fluorobenzoyl)-3-(4-phenylphenyl)prop-2-enenitrile
CID 9337068
2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedinitrile
CID 163008841
2-cyano-3-(2,5-dihydroxyphenyl)prop-2-enoic acid;2-[(3-hydroxyphenyl)methylidene]propanedinitrile
CID 158719602
(Z)-2-benzoyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 21142147
3-[[(E)-2-cyano-3-phenylprop-2-enoyl]amino]-4-hydroxybenzoic acid
CID 108753937
2,5-dihydroxybenzoic acid;dihydrate
CID 140769659
2-cyano-N,N-dimethyl-3-phenylprop-2-enamide
CID 71357997
(E)-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enoic acid
CID 131498816
(E)-3-(3-hydroxyphenyl)-2-(3-methylbenzoyl)prop-2-enenitrile
CID 18284234
3-phenyl-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile
CID 2820360
2-(3,4-dihydroxybenzoyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
CID 2057

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dihydroxybenzoyl)-3-phenylprop-2-enenitrile?
The IUPAC name of 2-(2,5-dihydroxybenzoyl)-3-phenylprop-2-enenitrile (CID 142661598) is 2-(2,5-dihydroxybenzoyl)-3-phenylprop-2-enenitrile.
What is the SMILES notation for 2-(2,5-dihydroxybenzoyl)-3-phenylprop-2-enenitrile?
The canonical SMILES for 2-(2,5-dihydroxybenzoyl)-3-phenylprop-2-enenitrile is N#CC(=Cc1ccccc1)C(=O)c1cc(O)ccc1O.
What is the InChIKey of 2-(2,5-dihydroxybenzoyl)-3-phenylprop-2-enenitrile?
The InChIKey is OVXLYVNAXJVXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO3/c17-10-12(8-11-4-2-1-3-5-11)16(20)14-9-13(18)6-7-15(14)19/h1-9,18-19H.
What are the key properties of 2-(2,5-dihydroxybenzoyl)-3-phenylprop-2-enenitrile?
2-(2,5-dihydroxybenzoyl)-3-phenylprop-2-enenitrile has a molecular weight of 265.27 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydroxybenzoyl)-3-phenylprop-2-enenitrile is sourced from PubChem (CID 142661598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).