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

C14H10ClNO4 — CID 63991778

IUPAC1-[4-(2-chloro-5-nitrophenoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C14H10ClNO4/c1-9(17)10-2-5-12(6-3-10)20-14-8-11(16(18)19)4-7-13(14)15/h2-8H,1H3
InChIKeyQAVCGUFJDLZOLM-UHFFFAOYSA-N
MW291.69 g/mol
LogP4.24
Rot. Bonds4

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

1-[4-(2-chloro-5-nitrophenoxy)phenyl]ethanone (PubChem CID 63991778) has the molecular formula C14H10ClNO4 and a molecular weight of 291.69 g/mol. Its IUPAC name is 1-[4-(2-chloro-5-nitrophenoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-chloro-5-nitrophenoxy)phenyl]ethanone
PubChem CID63991778
Molecular FormulaC14H10ClNO4
Molecular Weight291.69 g/mol
Exact Mass291.03
IUPAC Name1-[4-(2-chloro-5-nitrophenoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C14H10ClNO4/c1-9(17)10-2-5-12(6-3-10)20-14-8-11(16(18)19)4-7-13(14)15/h2-8H,1H3
InChIKeyQAVCGUFJDLZOLM-UHFFFAOYSA-N
XLogP4.24
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.69
LogP ≤ 54.24
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'}

Analyze 1-[4-(2-chloro-5-nitrophenoxy)phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(2-chloro-5-nitrophenoxy)phenyl]ethanone
CID 79168562
1-[3-chloro-4-(2-chloro-5-nitrophenoxy)phenyl]ethanone
CID 63991975
(4-acetylphenyl) 2-chloro-5-nitrobenzoate
CID 775373
1-[2-(4-chlorophenoxy)-5-nitrophenyl]ethanone
CID 62873585
1-[3-chloro-4-(2-methyl-5-nitrophenoxy)phenyl]ethanone
CID 62909391
4-(4-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile
CID 962092
5-(2-chloro-5-nitrophenoxy)-2-nitroaniline
CID 106752058
4-(2-chloro-5-nitrophenoxy)thiophene-2-carboxylic acid
CID 113404043
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
2-chloro-1-(4-methylphenoxy)-4-nitrobenzene
CID 2210667
1-[3-chloro-4-(4-nitrophenoxy)phenyl]-2,2,2-trifluoroethanone
CID 20519127
2-(2-chloro-5-nitrophenoxy)-4-methylbenzoic acid
CID 63991598

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-5-nitrophenoxy)phenyl]ethanone?
The IUPAC name of 1-[4-(2-chloro-5-nitrophenoxy)phenyl]ethanone (CID 63991778) is 1-[4-(2-chloro-5-nitrophenoxy)phenyl]ethanone.
What is the SMILES notation for 1-[4-(2-chloro-5-nitrophenoxy)phenyl]ethanone?
The canonical SMILES for 1-[4-(2-chloro-5-nitrophenoxy)phenyl]ethanone is CC(=O)c1ccc(Oc2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of 1-[4-(2-chloro-5-nitrophenoxy)phenyl]ethanone?
The InChIKey is QAVCGUFJDLZOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO4/c1-9(17)10-2-5-12(6-3-10)20-14-8-11(16(18)19)4-7-13(14)15/h2-8H,1H3.
What are the key properties of 1-[4-(2-chloro-5-nitrophenoxy)phenyl]ethanone?
1-[4-(2-chloro-5-nitrophenoxy)phenyl]ethanone has a molecular weight of 291.69 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-5-nitrophenoxy)phenyl]ethanone is sourced from PubChem (CID 63991778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).