2-chloro-4-(4-methylphenoxy)-1-nitrobenzene

C13H10ClNO3 — CID 21025763

IUPAC2-chloro-4-(4-methylphenoxy)-1-nitrobenzene
SMILESCc1ccc(Oc2ccc([N+](=O)[O-])c(Cl)c2)cc1
InChIInChI=1S/C13H10ClNO3/c1-9-2-4-10(5-3-9)18-11-6-7-13(15(16)17)12(14)8-11/h2-8H,1H3
InChIKeyJETCAJRWQFMMRZ-UHFFFAOYSA-N
MW263.68 g/mol
LogP4.35
Rot. Bonds3

About 2-chloro-4-(4-methylphenoxy)-1-nitrobenzene

2-chloro-4-(4-methylphenoxy)-1-nitrobenzene (PubChem CID 21025763) has the molecular formula C13H10ClNO3 and a molecular weight of 263.68 g/mol. Its IUPAC name is 2-chloro-4-(4-methylphenoxy)-1-nitrobenzene.

Molecular Properties

Compound Name2-chloro-4-(4-methylphenoxy)-1-nitrobenzene
PubChem CID21025763
Molecular FormulaC13H10ClNO3
Molecular Weight263.68 g/mol
Exact Mass263.03
IUPAC Name2-chloro-4-(4-methylphenoxy)-1-nitrobenzene
SMILESCc1ccc(Oc2ccc([N+](=O)[O-])c(Cl)c2)cc1
InChIInChI=1S/C13H10ClNO3/c1-9-2-4-10(5-3-9)18-11-6-7-13(15(16)17)12(14)8-11/h2-8H,1H3
InChIKeyJETCAJRWQFMMRZ-UHFFFAOYSA-N
XLogP4.35
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 54.35
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-methylphenoxy)-1-nitrobenzene?
The IUPAC name of 2-chloro-4-(4-methylphenoxy)-1-nitrobenzene (CID 21025763) is 2-chloro-4-(4-methylphenoxy)-1-nitrobenzene.
What is the SMILES notation for 2-chloro-4-(4-methylphenoxy)-1-nitrobenzene?
The canonical SMILES for 2-chloro-4-(4-methylphenoxy)-1-nitrobenzene is Cc1ccc(Oc2ccc([N+](=O)[O-])c(Cl)c2)cc1.
What is the InChIKey of 2-chloro-4-(4-methylphenoxy)-1-nitrobenzene?
The InChIKey is JETCAJRWQFMMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO3/c1-9-2-4-10(5-3-9)18-11-6-7-13(15(16)17)12(14)8-11/h2-8H,1H3.
What are the key properties of 2-chloro-4-(4-methylphenoxy)-1-nitrobenzene?
2-chloro-4-(4-methylphenoxy)-1-nitrobenzene has a molecular weight of 263.68 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-methylphenoxy)-1-nitrobenzene is sourced from PubChem (CID 21025763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).