2-(3,4-dichlorophenoxy)-1-(3-nitrophenyl)ethanone

C14H9Cl2NO4 — CID 18184732

IUPAC2-(3,4-dichlorophenoxy)-1-(3-nitrophenyl)ethanone
SMILESO=C(COc1ccc(Cl)c(Cl)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H9Cl2NO4/c15-12-5-4-11(7-13(12)16)21-8-14(18)9-2-1-3-10(6-9)17(19)20/h1-7H,8H2
InChIKeyGMWCPZQHMCXYOV-UHFFFAOYSA-N
MW326.14 g/mol
LogP4.16
Rot. Bonds5

About 2-(3,4-dichlorophenoxy)-1-(3-nitrophenyl)ethanone

2-(3,4-dichlorophenoxy)-1-(3-nitrophenyl)ethanone (PubChem CID 18184732) has the molecular formula C14H9Cl2NO4 and a molecular weight of 326.14 g/mol. Its IUPAC name is 2-(3,4-dichlorophenoxy)-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenoxy)-1-(3-nitrophenyl)ethanone
PubChem CID18184732
Molecular FormulaC14H9Cl2NO4
Molecular Weight326.14 g/mol
Exact Mass324.99
IUPAC Name2-(3,4-dichlorophenoxy)-1-(3-nitrophenyl)ethanone
SMILESO=C(COc1ccc(Cl)c(Cl)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H9Cl2NO4/c15-12-5-4-11(7-13(12)16)21-8-14(18)9-2-1-3-10(6-9)17(19)20/h1-7H,8H2
InChIKeyGMWCPZQHMCXYOV-UHFFFAOYSA-N
XLogP4.16
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.14
LogP ≤ 54.16
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-(2-chloro-5-methylphenoxy)-1-(3-nitrophenyl)ethanone
CID 60699162
2-(3-chloro-4-nitrophenoxy)-1-phenylethanone
CID 47443115
1-(3-methoxyphenyl)-2-(4-nitrophenoxy)ethanone
CID 898904
[2-(3-nitrophenyl)-2-oxoethyl] 3-chlorobenzoate
CID 2899159
2-(2-fluorophenoxy)-1-(3-nitrophenyl)ethanone
CID 43232239
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
CID 21177389
2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanone
CID 43612405
2-[2-(3-nitrophenyl)-2-oxoethoxy]benzoic acid
CID 23765422
1-(3-bromophenyl)-2-(2-chloro-4-nitrophenoxy)ethanone
CID 7873660
7-[2-(3-nitrophenyl)-2-oxoethoxy]-4-propylchromen-2-one
CID 40544845
4-[2-(3-nitrophenoxy)acetyl]benzonitrile
CID 60693124

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenoxy)-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-(3,4-dichlorophenoxy)-1-(3-nitrophenyl)ethanone (CID 18184732) is 2-(3,4-dichlorophenoxy)-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-(3,4-dichlorophenoxy)-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-(3,4-dichlorophenoxy)-1-(3-nitrophenyl)ethanone is O=C(COc1ccc(Cl)c(Cl)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3,4-dichlorophenoxy)-1-(3-nitrophenyl)ethanone?
The InChIKey is GMWCPZQHMCXYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2NO4/c15-12-5-4-11(7-13(12)16)21-8-14(18)9-2-1-3-10(6-9)17(19)20/h1-7H,8H2.
What are the key properties of 2-(3,4-dichlorophenoxy)-1-(3-nitrophenyl)ethanone?
2-(3,4-dichlorophenoxy)-1-(3-nitrophenyl)ethanone has a molecular weight of 326.14 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenoxy)-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 18184732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).