2-hydroxy-4-(3-nitrophenyl)benzonitrile

C13H8N2O3 — CID 53219988

IUPAC2-hydroxy-4-(3-nitrophenyl)benzonitrile
SMILESN#Cc1ccc(-c2cccc([N+](=O)[O-])c2)cc1O
InChIInChI=1S/C13H8N2O3/c14-8-11-5-4-10(7-13(11)16)9-2-1-3-12(6-9)15(17)18/h1-7,16H
InChIKeyZIKNIWYVWQEVCX-UHFFFAOYSA-N
MW240.22 g/mol
LogP2.84
Rot. Bonds2

About 2-hydroxy-4-(3-nitrophenyl)benzonitrile

2-hydroxy-4-(3-nitrophenyl)benzonitrile (PubChem CID 53219988) has the molecular formula C13H8N2O3 and a molecular weight of 240.22 g/mol. Its IUPAC name is 2-hydroxy-4-(3-nitrophenyl)benzonitrile.

Molecular Properties

Compound Name2-hydroxy-4-(3-nitrophenyl)benzonitrile
PubChem CID53219988
Molecular FormulaC13H8N2O3
Molecular Weight240.22 g/mol
Exact Mass240.05
IUPAC Name2-hydroxy-4-(3-nitrophenyl)benzonitrile
SMILESN#Cc1ccc(-c2cccc([N+](=O)[O-])c2)cc1O
InChIInChI=1S/C13H8N2O3/c14-8-11-5-4-10(7-13(11)16)9-2-1-3-12(6-9)15(17)18/h1-7,16H
InChIKeyZIKNIWYVWQEVCX-UHFFFAOYSA-N
XLogP2.84
TPSA87.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-4-phenylbenzonitrile
CID 23148964
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
4-(4-cyanophenyl)-2-hydroxybenzonitrile
CID 53219846
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
2-(4-hydroxyphenyl)-5-nitrobenzonitrile
CID 23508482
2-(3-nitrophenyl)pyridine-3,5-dicarbonitrile
CID 141046582
3-(4-nitrophenyl)phenol
CID 15743438
1-ethyl-6-(3-nitrophenyl)-2-oxopyridine-3-carbonitrile
CID 82099228
5-(4-cyano-3-hydroxyphenyl)benzene-1,3-dicarboxylic acid
CID 53220200
nitric acid;4-(3-nitrophenyl)pyridine
CID 71334650
4-chloro-5-(3-nitrophenyl)pyridine-3-carbonitrile
CID 68947176
CID 102158054
CID 102158054

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-(3-nitrophenyl)benzonitrile?
The IUPAC name of 2-hydroxy-4-(3-nitrophenyl)benzonitrile (CID 53219988) is 2-hydroxy-4-(3-nitrophenyl)benzonitrile.
What is the SMILES notation for 2-hydroxy-4-(3-nitrophenyl)benzonitrile?
The canonical SMILES for 2-hydroxy-4-(3-nitrophenyl)benzonitrile is N#Cc1ccc(-c2cccc([N+](=O)[O-])c2)cc1O.
What is the InChIKey of 2-hydroxy-4-(3-nitrophenyl)benzonitrile?
The InChIKey is ZIKNIWYVWQEVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O3/c14-8-11-5-4-10(7-13(11)16)9-2-1-3-12(6-9)15(17)18/h1-7,16H.
What are the key properties of 2-hydroxy-4-(3-nitrophenyl)benzonitrile?
2-hydroxy-4-(3-nitrophenyl)benzonitrile has a molecular weight of 240.22 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-(3-nitrophenyl)benzonitrile is sourced from PubChem (CID 53219988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).