1-[3-chloro-4-(5-chloro-2-nitrophenoxy)phenyl]ethanone

C14H9Cl2NO4 — CID 62908717

IUPAC1-[3-chloro-4-(5-chloro-2-nitrophenoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2cc(Cl)ccc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H9Cl2NO4/c1-8(18)9-2-5-13(11(16)6-9)21-14-7-10(15)3-4-12(14)17(19)20/h2-7H,1H3
InChIKeyFPJHYHIZMHHCJD-UHFFFAOYSA-N
MW326.14 g/mol
LogP4.90
Rot. Bonds4

About 1-[3-chloro-4-(5-chloro-2-nitrophenoxy)phenyl]ethanone

1-[3-chloro-4-(5-chloro-2-nitrophenoxy)phenyl]ethanone (PubChem CID 62908717) has the molecular formula C14H9Cl2NO4 and a molecular weight of 326.14 g/mol. Its IUPAC name is 1-[3-chloro-4-(5-chloro-2-nitrophenoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-4-(5-chloro-2-nitrophenoxy)phenyl]ethanone
PubChem CID62908717
Molecular FormulaC14H9Cl2NO4
Molecular Weight326.14 g/mol
Exact Mass324.99
IUPAC Name1-[3-chloro-4-(5-chloro-2-nitrophenoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2cc(Cl)ccc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H9Cl2NO4/c1-8(18)9-2-5-13(11(16)6-9)21-14-7-10(15)3-4-12(14)17(19)20/h2-7H,1H3
InChIKeyFPJHYHIZMHHCJD-UHFFFAOYSA-N
XLogP4.90
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.14
LogP ≤ 54.90
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

1-[3-chloro-4-(2,4-dichlorophenoxy)phenyl]ethanone
CID 63532509
1-[3-chloro-4-(2,5-dichlorophenoxy)phenyl]ethanone
CID 63533407
1-[3-chloro-4-(4-chloro-2-methylphenoxy)phenyl]ethanone
CID 55222650
1-[3-chloro-4-(8-nitroisoquinolin-5-yl)oxyphenyl]ethanone
CID 133490831
1-[3-chloro-4-(2-chloro-5-nitrophenoxy)phenyl]ethanone
CID 63991975
1-[4-(2-chlorophenoxy)-3-nitrophenyl]ethanone
CID 9212979
[3-chloro-4-(5-chloro-2-nitrophenoxy)phenyl]methanol
CID 81151308
1-[2-(5-chloro-2-nitrophenoxy)-5-fluorophenyl]ethanone
CID 62305700
3-chloro-4-(5-fluoro-2-nitrophenoxy)benzoic acid
CID 62378183
1-[3-chloro-4-(2-methyl-5-nitrophenoxy)phenyl]ethanone
CID 62909391
4-(5-chloro-2-nitrophenoxy)benzoic acid
CID 62306362
1-(5-chloro-2-nitrophenoxy)-4-methyl-2-nitrobenzene
CID 133389386

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(5-chloro-2-nitrophenoxy)phenyl]ethanone?
The IUPAC name of 1-[3-chloro-4-(5-chloro-2-nitrophenoxy)phenyl]ethanone (CID 62908717) is 1-[3-chloro-4-(5-chloro-2-nitrophenoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-chloro-4-(5-chloro-2-nitrophenoxy)phenyl]ethanone?
The canonical SMILES for 1-[3-chloro-4-(5-chloro-2-nitrophenoxy)phenyl]ethanone is CC(=O)c1ccc(Oc2cc(Cl)ccc2[N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(5-chloro-2-nitrophenoxy)phenyl]ethanone?
The InChIKey is FPJHYHIZMHHCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2NO4/c1-8(18)9-2-5-13(11(16)6-9)21-14-7-10(15)3-4-12(14)17(19)20/h2-7H,1H3.
What are the key properties of 1-[3-chloro-4-(5-chloro-2-nitrophenoxy)phenyl]ethanone?
1-[3-chloro-4-(5-chloro-2-nitrophenoxy)phenyl]ethanone has a molecular weight of 326.14 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(5-chloro-2-nitrophenoxy)phenyl]ethanone is sourced from PubChem (CID 62908717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).