1-[2-[(5-chloro-2-nitrophenyl)methoxy]phenyl]ethanone

C15H12ClNO4 — CID 79211794

IUPAC1-[2-[(5-chloro-2-nitrophenyl)methoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClNO4/c1-10(18)13-4-2-3-5-15(13)21-9-11-8-12(16)6-7-14(11)17(19)20/h2-8H,9H2,1H3
InChIKeyITORLBHXRRGBAK-UHFFFAOYSA-N
MW305.72 g/mol
LogP4.03
Rot. Bonds5

About 1-[2-[(5-chloro-2-nitrophenyl)methoxy]phenyl]ethanone

1-[2-[(5-chloro-2-nitrophenyl)methoxy]phenyl]ethanone (PubChem CID 79211794) has the molecular formula C15H12ClNO4 and a molecular weight of 305.72 g/mol. Its IUPAC name is 1-[2-[(5-chloro-2-nitrophenyl)methoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[(5-chloro-2-nitrophenyl)methoxy]phenyl]ethanone
PubChem CID79211794
Molecular FormulaC15H12ClNO4
Molecular Weight305.72 g/mol
Exact Mass305.05
IUPAC Name1-[2-[(5-chloro-2-nitrophenyl)methoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClNO4/c1-10(18)13-4-2-3-5-15(13)21-9-11-8-12(16)6-7-14(11)17(19)20/h2-8H,9H2,1H3
InChIKeyITORLBHXRRGBAK-UHFFFAOYSA-N
XLogP4.03
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 ≤ 54.03
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-[2-[(5-chloro-2-nitrophenyl)methoxy]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

(1R)-1-[2-[(5-chloro-2-nitrophenyl)methoxy]phenyl]ethanol
CID 79557153
4-chloro-1-nitro-2-[(2-propan-2-ylphenoxy)methyl]benzene
CID 79556511
1-[2-[(4-bromo-2-nitrophenyl)methoxy]phenyl]ethanone
CID 114381617
(1S)-1-[2-[(5-chloro-2-nitrophenyl)methoxy]phenyl]ethanamine
CID 79555825
1-[2-[[2-[(2-acetylphenoxy)methyl]phenyl]methoxy]phenyl]ethanone
CID 13256788
1-[2-[(4-chlorophenyl)methoxy]phenyl]ethanone
CID 2763955
3-[(5-chloro-2-nitrophenyl)methoxy]phenol
CID 79579722
[3-[(5-chloro-2-nitrophenyl)methoxy]-6-methyl-2-pyridinyl]methanol
CID 79557329
1-[2-[(5-chloro-2-fluorophenyl)methoxy]-5-fluorophenyl]ethanone
CID 103046643
[4-[(5-chloro-2-nitrophenyl)methoxy]phenyl]methanol
CID 79214399
2-bromo-4-chloro-1-[(2-nitrophenoxy)methyl]benzene
CID 125465496
1-[2-[(5-chloro-2-fluorophenyl)methoxy]phenyl]propan-1-one
CID 103046633

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-chloro-2-nitrophenyl)methoxy]phenyl]ethanone?
The IUPAC name of 1-[2-[(5-chloro-2-nitrophenyl)methoxy]phenyl]ethanone (CID 79211794) is 1-[2-[(5-chloro-2-nitrophenyl)methoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-[(5-chloro-2-nitrophenyl)methoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-[(5-chloro-2-nitrophenyl)methoxy]phenyl]ethanone is CC(=O)c1ccccc1OCc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[2-[(5-chloro-2-nitrophenyl)methoxy]phenyl]ethanone?
The InChIKey is ITORLBHXRRGBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO4/c1-10(18)13-4-2-3-5-15(13)21-9-11-8-12(16)6-7-14(11)17(19)20/h2-8H,9H2,1H3.
What are the key properties of 1-[2-[(5-chloro-2-nitrophenyl)methoxy]phenyl]ethanone?
1-[2-[(5-chloro-2-nitrophenyl)methoxy]phenyl]ethanone has a molecular weight of 305.72 g/mol, XLogP of 4.03, 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-nitrophenyl)methoxy]phenyl]ethanone is sourced from PubChem (CID 79211794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).