2-(4-hydroxy-3-methoxy-5-nitrobenzoyl)benzonitrile

C15H10N2O5 — CID 21459123

IUPAC2-(4-hydroxy-3-methoxy-5-nitrobenzoyl)benzonitrile
SMILESCOc1cc(C(=O)c2ccccc2C#N)cc([N+](=O)[O-])c1O
InChIInChI=1S/C15H10N2O5/c1-22-13-7-10(6-12(15(13)19)17(20)21)14(18)11-5-3-2-4-9(11)8-16/h2-7,19H,1H3
InChIKeyISNOJAXISLOUPL-UHFFFAOYSA-N
MW298.25 g/mol
LogP2.41
Rot. Bonds4

About 2-(4-hydroxy-3-methoxy-5-nitrobenzoyl)benzonitrile

2-(4-hydroxy-3-methoxy-5-nitrobenzoyl)benzonitrile (PubChem CID 21459123) has the molecular formula C15H10N2O5 and a molecular weight of 298.25 g/mol. Its IUPAC name is 2-(4-hydroxy-3-methoxy-5-nitrobenzoyl)benzonitrile.

Molecular Properties

Compound Name2-(4-hydroxy-3-methoxy-5-nitrobenzoyl)benzonitrile
PubChem CID21459123
Molecular FormulaC15H10N2O5
Molecular Weight298.25 g/mol
Exact Mass298.06
IUPAC Name2-(4-hydroxy-3-methoxy-5-nitrobenzoyl)benzonitrile
SMILESCOc1cc(C(=O)c2ccccc2C#N)cc([N+](=O)[O-])c1O
InChIInChI=1S/C15H10N2O5/c1-22-13-7-10(6-12(15(13)19)17(20)21)14(18)11-5-3-2-4-9(11)8-16/h2-7,19H,1H3
InChIKeyISNOJAXISLOUPL-UHFFFAOYSA-N
XLogP2.41
TPSA113.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(4-hydroxy-3-methoxy-5-nitrobenzoyl)benzonitrile 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

(4-hydroxy-3-methoxy-5-nitrophenyl)-(2-methylphenyl)methanone
CID 21458993
(3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone;(2-fluorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone
CID 158356325
[4-hydroxy-3-(methoxymethoxy)-5-nitrophenyl]-(2-nitrophenyl)methanone
CID 10593813
(2-chlorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone;(3-nitrophenyl)-phenylmethanone
CID 159253921
ethane;(2-nitrophenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 11024465
1-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-2-phenylpropan-1-one
CID 11045278
1-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-phenylpropan-1-one
CID 10924608
(4-hydroxy-3-methoxy-5-nitrophenyl)-(4-methylphenyl)methanone;(4-hydroxy-3-methoxyphenyl)-(4-methylphenyl)methanone
CID 158639636
(3-amino-4,5-dimethoxyphenyl)-(2-fluorophenyl)methanone;(3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone
CID 159731830
[3-[(2,6-dichlorophenyl)methoxy]-4-hydroxy-5-nitrophenyl]-(2-nitrophenyl)methanone
CID 10790249
propan-2-yl 2-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxoacetate
CID 21458955
2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile
CID 116987650

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3-methoxy-5-nitrobenzoyl)benzonitrile?
The IUPAC name of 2-(4-hydroxy-3-methoxy-5-nitrobenzoyl)benzonitrile (CID 21459123) is 2-(4-hydroxy-3-methoxy-5-nitrobenzoyl)benzonitrile.
What is the SMILES notation for 2-(4-hydroxy-3-methoxy-5-nitrobenzoyl)benzonitrile?
The canonical SMILES for 2-(4-hydroxy-3-methoxy-5-nitrobenzoyl)benzonitrile is COc1cc(C(=O)c2ccccc2C#N)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-(4-hydroxy-3-methoxy-5-nitrobenzoyl)benzonitrile?
The InChIKey is ISNOJAXISLOUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O5/c1-22-13-7-10(6-12(15(13)19)17(20)21)14(18)11-5-3-2-4-9(11)8-16/h2-7,19H,1H3.
What are the key properties of 2-(4-hydroxy-3-methoxy-5-nitrobenzoyl)benzonitrile?
2-(4-hydroxy-3-methoxy-5-nitrobenzoyl)benzonitrile has a molecular weight of 298.25 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3-methoxy-5-nitrobenzoyl)benzonitrile is sourced from PubChem (CID 21459123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).