1-[2-(5-chloro-2-nitrophenoxy)phenyl]propan-1-one

C15H12ClNO4 — CID 115994733

IUPAC1-[2-(5-chloro-2-nitrophenoxy)phenyl]propan-1-one
SMILESCCC(=O)c1ccccc1Oc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClNO4/c1-2-13(18)11-5-3-4-6-14(11)21-15-9-10(16)7-8-12(15)17(19)20/h3-9H,2H2,1H3
InChIKeyCCQSKRTTYJBYSG-UHFFFAOYSA-N
MW305.72 g/mol
LogP4.63
Rot. Bonds5

About 1-[2-(5-chloro-2-nitrophenoxy)phenyl]propan-1-one

1-[2-(5-chloro-2-nitrophenoxy)phenyl]propan-1-one (PubChem CID 115994733) has the molecular formula C15H12ClNO4 and a molecular weight of 305.72 g/mol. Its IUPAC name is 1-[2-(5-chloro-2-nitrophenoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-(5-chloro-2-nitrophenoxy)phenyl]propan-1-one
PubChem CID115994733
Molecular FormulaC15H12ClNO4
Molecular Weight305.72 g/mol
Exact Mass305.05
IUPAC Name1-[2-(5-chloro-2-nitrophenoxy)phenyl]propan-1-one
SMILESCCC(=O)c1ccccc1Oc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClNO4/c1-2-13(18)11-5-3-4-6-14(11)21-15-9-10(16)7-8-12(15)17(19)20/h3-9H,2H2,1H3
InChIKeyCCQSKRTTYJBYSG-UHFFFAOYSA-N
XLogP4.63
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 ≤ 54.63
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-[2-(2,4-dichlorophenoxy)phenyl]propan-1-one
CID 112677568
[2-(5-chloro-2-nitrophenoxy)phenyl]methanol
CID 62304673
1-[2-(2-fluoro-6-nitrophenoxy)phenyl]propan-1-one
CID 104831813
1-[2-(5-chloro-2-nitrophenoxy)-5-fluorophenyl]ethanone
CID 62305700
4-chloro-2-(5-chloro-2-nitrophenoxy)benzoic acid
CID 63082703
2-(5-chloro-2-nitrophenoxy)-1-(2-methylphenyl)ethanone
CID 48838174
(1S)-1-[2-(5-chloro-2-nitrophenoxy)phenyl]propan-1-amine
CID 103959372
1-[2-(2-methyl-5-nitrophenoxy)phenyl]propan-1-one
CID 115994725
1-[2-(5-fluoro-2-nitrophenoxy)phenyl]ethanone
CID 60726170
2-(5-chloro-2-nitrophenoxy)-4-fluorobenzoic acid
CID 107016662
1-[2-(4-chloro-2,6-dimethylphenoxy)phenyl]propan-1-one
CID 115994681
1-[2-(2,3-dichlorophenoxy)phenyl]propan-1-one
CID 112677577

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-2-nitrophenoxy)phenyl]propan-1-one?
The IUPAC name of 1-[2-(5-chloro-2-nitrophenoxy)phenyl]propan-1-one (CID 115994733) is 1-[2-(5-chloro-2-nitrophenoxy)phenyl]propan-1-one.
What is the SMILES notation for 1-[2-(5-chloro-2-nitrophenoxy)phenyl]propan-1-one?
The canonical SMILES for 1-[2-(5-chloro-2-nitrophenoxy)phenyl]propan-1-one is CCC(=O)c1ccccc1Oc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[2-(5-chloro-2-nitrophenoxy)phenyl]propan-1-one?
The InChIKey is CCQSKRTTYJBYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO4/c1-2-13(18)11-5-3-4-6-14(11)21-15-9-10(16)7-8-12(15)17(19)20/h3-9H,2H2,1H3.
What are the key properties of 1-[2-(5-chloro-2-nitrophenoxy)phenyl]propan-1-one?
1-[2-(5-chloro-2-nitrophenoxy)phenyl]propan-1-one has a molecular weight of 305.72 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chloro-2-nitrophenoxy)phenyl]propan-1-one is sourced from PubChem (CID 115994733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).