4-chloro-2,5-dimethyl-3-(3-nitrophenyl)phenol

C14H12ClNO3 — CID 91006237

IUPAC4-chloro-2,5-dimethyl-3-(3-nitrophenyl)phenol
SMILESCc1cc(O)c(C)c(-c2cccc([N+](=O)[O-])c2)c1Cl
InChIInChI=1S/C14H12ClNO3/c1-8-6-12(17)9(2)13(14(8)15)10-4-3-5-11(7-10)16(18)19/h3-7,17H,1-2H3
InChIKeyTYWSWFKHVAUVEE-UHFFFAOYSA-N
MW277.71 g/mol
LogP4.24
Rot. Bonds2

About 4-chloro-2,5-dimethyl-3-(3-nitrophenyl)phenol

4-chloro-2,5-dimethyl-3-(3-nitrophenyl)phenol (PubChem CID 91006237) has the molecular formula C14H12ClNO3 and a molecular weight of 277.71 g/mol. Its IUPAC name is 4-chloro-2,5-dimethyl-3-(3-nitrophenyl)phenol.

Molecular Properties

Compound Name4-chloro-2,5-dimethyl-3-(3-nitrophenyl)phenol
PubChem CID91006237
Molecular FormulaC14H12ClNO3
Molecular Weight277.71 g/mol
Exact Mass277.05
IUPAC Name4-chloro-2,5-dimethyl-3-(3-nitrophenyl)phenol
SMILESCc1cc(O)c(C)c(-c2cccc([N+](=O)[O-])c2)c1Cl
InChIInChI=1S/C14H12ClNO3/c1-8-6-12(17)9(2)13(14(8)15)10-4-3-5-11(7-10)16(18)19/h3-7,17H,1-2H3
InChIKeyTYWSWFKHVAUVEE-UHFFFAOYSA-N
XLogP4.24
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-chloro-3-methyl-5-nitrophenol
CID 119016327
2,4,6-trimethyl-3-(3-nitrophenyl)pyridine
CID 141175511
2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid;methanol
CID 158238008
2-fluoro-1-methyl-4-(3-nitrophenyl)benzene
CID 70699657
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
[2-acetamido-5-acetyl-3-hydroxy-4-methyl-6-(3-nitrophenyl)phenyl]arsonic acid
CID 150521733
nitric acid;4-(3-nitrophenyl)pyridine
CID 71334650
2-hydroxy-4-(3-nitrophenyl)benzonitrile
CID 53219988
CID 102158054
CID 102158054
2-methyl-3-(3-nitrophenyl)-1H-pyridin-4-one
CID 119091427
1-benzyl-3,5-dimethyl-4-(3-nitrophenyl)pyrazole
CID 1322728

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,5-dimethyl-3-(3-nitrophenyl)phenol?
The IUPAC name of 4-chloro-2,5-dimethyl-3-(3-nitrophenyl)phenol (CID 91006237) is 4-chloro-2,5-dimethyl-3-(3-nitrophenyl)phenol.
What is the SMILES notation for 4-chloro-2,5-dimethyl-3-(3-nitrophenyl)phenol?
The canonical SMILES for 4-chloro-2,5-dimethyl-3-(3-nitrophenyl)phenol is Cc1cc(O)c(C)c(-c2cccc([N+](=O)[O-])c2)c1Cl.
What is the InChIKey of 4-chloro-2,5-dimethyl-3-(3-nitrophenyl)phenol?
The InChIKey is TYWSWFKHVAUVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3/c1-8-6-12(17)9(2)13(14(8)15)10-4-3-5-11(7-10)16(18)19/h3-7,17H,1-2H3.
What are the key properties of 4-chloro-2,5-dimethyl-3-(3-nitrophenyl)phenol?
4-chloro-2,5-dimethyl-3-(3-nitrophenyl)phenol has a molecular weight of 277.71 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,5-dimethyl-3-(3-nitrophenyl)phenol is sourced from PubChem (CID 91006237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).