2-chloro-5-(4-hydroxy-3-nitrophenyl)benzonitrile

C13H7ClN2O3 — CID 53221678

IUPAC2-chloro-5-(4-hydroxy-3-nitrophenyl)benzonitrile
SMILESN#Cc1cc(-c2ccc(O)c([N+](=O)[O-])c2)ccc1Cl
InChIInChI=1S/C13H7ClN2O3/c14-11-3-1-8(5-10(11)7-15)9-2-4-13(17)12(6-9)16(18)19/h1-6,17H
InChIKeyDRJBZTXZJPMROT-UHFFFAOYSA-N
MW274.66 g/mol
LogP3.49
Rot. Bonds2

About 2-chloro-5-(4-hydroxy-3-nitrophenyl)benzonitrile

2-chloro-5-(4-hydroxy-3-nitrophenyl)benzonitrile (PubChem CID 53221678) has the molecular formula C13H7ClN2O3 and a molecular weight of 274.66 g/mol. Its IUPAC name is 2-chloro-5-(4-hydroxy-3-nitrophenyl)benzonitrile.

Molecular Properties

Compound Name2-chloro-5-(4-hydroxy-3-nitrophenyl)benzonitrile
PubChem CID53221678
Molecular FormulaC13H7ClN2O3
Molecular Weight274.66 g/mol
Exact Mass274.01
IUPAC Name2-chloro-5-(4-hydroxy-3-nitrophenyl)benzonitrile
SMILESN#Cc1cc(-c2ccc(O)c([N+](=O)[O-])c2)ccc1Cl
InChIInChI=1S/C13H7ClN2O3/c14-11-3-1-8(5-10(11)7-15)9-2-4-13(17)12(6-9)16(18)19/h1-6,17H
InChIKeyDRJBZTXZJPMROT-UHFFFAOYSA-N
XLogP3.49
TPSA87.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.66
LogP ≤ 53.49
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-nitro-4-phenylphenol
CID 13447
2-chloro-5-nitrobenzonitrile;ethane
CID 142105227
4-(4-amino-3-nitrophenyl)-2-nitrophenol
CID 91740397
4-(2,3-dichlorophenyl)-2-nitrophenol
CID 53221696
4-(4-chloro-3-cyanophenyl)benzoic acid
CID 53218381
4-(3,4-difluorophenyl)-2-nitrophenol
CID 53221636
ethane;2-nitro-4-phenylphenol
CID 142062484
azane;2,4-dinitrophenol;hydrate
CID 174664401
2-chloro-5-(3-cyano-4-hydroxyphenyl)benzoic acid
CID 53220181
4-(4-hydroxy-3-nitrophenyl)benzaldehyde
CID 53221610
6-(4-hydroxy-3-nitrophenyl)naphthalen-2-ol
CID 71089393
2,4-dihydroxy-5-nitrobenzonitrile
CID 112719946

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(4-hydroxy-3-nitrophenyl)benzonitrile?
The IUPAC name of 2-chloro-5-(4-hydroxy-3-nitrophenyl)benzonitrile (CID 53221678) is 2-chloro-5-(4-hydroxy-3-nitrophenyl)benzonitrile.
What is the SMILES notation for 2-chloro-5-(4-hydroxy-3-nitrophenyl)benzonitrile?
The canonical SMILES for 2-chloro-5-(4-hydroxy-3-nitrophenyl)benzonitrile is N#Cc1cc(-c2ccc(O)c([N+](=O)[O-])c2)ccc1Cl.
What is the InChIKey of 2-chloro-5-(4-hydroxy-3-nitrophenyl)benzonitrile?
The InChIKey is DRJBZTXZJPMROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN2O3/c14-11-3-1-8(5-10(11)7-15)9-2-4-13(17)12(6-9)16(18)19/h1-6,17H.
What are the key properties of 2-chloro-5-(4-hydroxy-3-nitrophenyl)benzonitrile?
2-chloro-5-(4-hydroxy-3-nitrophenyl)benzonitrile has a molecular weight of 274.66 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(4-hydroxy-3-nitrophenyl)benzonitrile is sourced from PubChem (CID 53221678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).