2-(4-hydroxyphenyl)-5-nitrobenzonitrile

C13H8N2O3 — CID 23508482

IUPAC2-(4-hydroxyphenyl)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1-c1ccc(O)cc1
InChIInChI=1S/C13H8N2O3/c14-8-10-7-11(15(17)18)3-6-13(10)9-1-4-12(16)5-2-9/h1-7,16H
InChIKeySPBQNMZXLCBXHS-UHFFFAOYSA-N
MW240.22 g/mol
LogP2.84
Rot. Bonds2

About 2-(4-hydroxyphenyl)-5-nitrobenzonitrile

2-(4-hydroxyphenyl)-5-nitrobenzonitrile (PubChem CID 23508482) has the molecular formula C13H8N2O3 and a molecular weight of 240.22 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-5-nitrobenzonitrile
PubChem CID23508482
Molecular FormulaC13H8N2O3
Molecular Weight240.22 g/mol
Exact Mass240.05
IUPAC Name2-(4-hydroxyphenyl)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1-c1ccc(O)cc1
InChIInChI=1S/C13H8N2O3/c14-8-10-7-11(15(17)18)3-6-13(10)9-1-4-12(16)5-2-9/h1-7,16H
InChIKeySPBQNMZXLCBXHS-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-(6-methyl-3-pyridinyl)-5-nitrobenzonitrile
CID 170434271
sodium;4-(2,4-dinitrophenyl)phenol;hydride
CID 174918783
4-(4-nitro-2-phenylphenyl)phenol
CID 174946678
4-(4-hydroxyphenyl)benzene-1,3-dicarbonitrile
CID 15541186
3-methyl-4-(4-nitrophenyl)phenol
CID 118072447
4-nitrophenol
CID 88714583
methane;4-nitrobenzene-1,2-dicarbonitrile;4-phenylphenol;4-(4-phenylphenoxy)benzene-1,2-dicarbonitrile
CID 160767695
2-cyano-4-nitrophenolate
CID 15373227
4-nitrophenol;phosphane
CID 157153413
2-hydroxy-4-(3-nitrophenyl)benzonitrile
CID 53219988
4-[2,6-bis(4-nitrophenyl)-4-pyridinyl]phenol
CID 141380710
4-(5-nitro-2-phenylphenoxy)phenol
CID 70376187

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-5-nitrobenzonitrile?
The IUPAC name of 2-(4-hydroxyphenyl)-5-nitrobenzonitrile (CID 23508482) is 2-(4-hydroxyphenyl)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(4-hydroxyphenyl)-5-nitrobenzonitrile?
The canonical SMILES for 2-(4-hydroxyphenyl)-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1-c1ccc(O)cc1.
What is the InChIKey of 2-(4-hydroxyphenyl)-5-nitrobenzonitrile?
The InChIKey is SPBQNMZXLCBXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O3/c14-8-10-7-11(15(17)18)3-6-13(10)9-1-4-12(16)5-2-9/h1-7,16H.
What are the key properties of 2-(4-hydroxyphenyl)-5-nitrobenzonitrile?
2-(4-hydroxyphenyl)-5-nitrobenzonitrile 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-(4-hydroxyphenyl)-5-nitrobenzonitrile is sourced from PubChem (CID 23508482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).