2-(2-chloro-5-methylphenoxy)-1-(3-nitrophenyl)ethanone

C15H12ClNO4 — CID 60699162

IUPAC2-(2-chloro-5-methylphenoxy)-1-(3-nitrophenyl)ethanone
SMILESCc1ccc(Cl)c(OCC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H12ClNO4/c1-10-5-6-13(16)15(7-10)21-9-14(18)11-3-2-4-12(8-11)17(19)20/h2-8H,9H2,1H3
InChIKeyPTONCTNYCYMZGV-UHFFFAOYSA-N
MW305.72 g/mol
LogP3.82
Rot. Bonds5

About 2-(2-chloro-5-methylphenoxy)-1-(3-nitrophenyl)ethanone

2-(2-chloro-5-methylphenoxy)-1-(3-nitrophenyl)ethanone (PubChem CID 60699162) has the molecular formula C15H12ClNO4 and a molecular weight of 305.72 g/mol. Its IUPAC name is 2-(2-chloro-5-methylphenoxy)-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(2-chloro-5-methylphenoxy)-1-(3-nitrophenyl)ethanone
PubChem CID60699162
Molecular FormulaC15H12ClNO4
Molecular Weight305.72 g/mol
Exact Mass305.05
IUPAC Name2-(2-chloro-5-methylphenoxy)-1-(3-nitrophenyl)ethanone
SMILESCc1ccc(Cl)c(OCC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H12ClNO4/c1-10-5-6-13(16)15(7-10)21-9-14(18)11-3-2-4-12(8-11)17(19)20/h2-8H,9H2,1H3
InChIKeyPTONCTNYCYMZGV-UHFFFAOYSA-N
XLogP3.82
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 53.82
H-Bond Donors ≤ 50
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-(3,4-dichlorophenoxy)-1-(3-nitrophenyl)ethanone
CID 18184732
2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanone
CID 43612405
1-(3-bromophenyl)-2-(2-chloro-4-nitrophenoxy)ethanone
CID 7873660
2-(2-fluorophenoxy)-1-(3-nitrophenyl)ethanone
CID 43232239
2-[2-(3-nitrophenyl)-2-oxoethoxy]benzoic acid
CID 23765422
6,8-dichloro-2-(4-methylphenyl)-3-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-4-one
CID 21001730
[2-(3-nitrophenyl)-2-oxoethyl] 3-chlorobenzoate
CID 2899159
1-(3-chlorophenyl)-2-(2-methoxy-4-methylphenoxy)ethanone
CID 43413925
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
4-butyl-7-methyl-5-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-2-one
CID 2207304
[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
CID 21177389
(2,5-dichlorophenyl) 3-nitrobenzoate
CID 2672079

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methylphenoxy)-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-(2-chloro-5-methylphenoxy)-1-(3-nitrophenyl)ethanone (CID 60699162) is 2-(2-chloro-5-methylphenoxy)-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-(2-chloro-5-methylphenoxy)-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-(2-chloro-5-methylphenoxy)-1-(3-nitrophenyl)ethanone is Cc1ccc(Cl)c(OCC(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 2-(2-chloro-5-methylphenoxy)-1-(3-nitrophenyl)ethanone?
The InChIKey is PTONCTNYCYMZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO4/c1-10-5-6-13(16)15(7-10)21-9-14(18)11-3-2-4-12(8-11)17(19)20/h2-8H,9H2,1H3.
What are the key properties of 2-(2-chloro-5-methylphenoxy)-1-(3-nitrophenyl)ethanone?
2-(2-chloro-5-methylphenoxy)-1-(3-nitrophenyl)ethanone has a molecular weight of 305.72 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-methylphenoxy)-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 60699162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).