1-[4-(2-chloro-5-methylphenoxy)-2-nitrophenyl]ethanone

C15H12ClNO4 — CID 104529848

IUPAC1-[4-(2-chloro-5-methylphenoxy)-2-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(Oc2cc(C)ccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClNO4/c1-9-3-6-13(16)15(7-9)21-11-4-5-12(10(2)18)14(8-11)17(19)20/h3-8H,1-2H3
InChIKeySFYVVTVWDSHMFX-UHFFFAOYSA-N
MW305.72 g/mol
LogP4.55
Rot. Bonds4

About 1-[4-(2-chloro-5-methylphenoxy)-2-nitrophenyl]ethanone

1-[4-(2-chloro-5-methylphenoxy)-2-nitrophenyl]ethanone (PubChem CID 104529848) has the molecular formula C15H12ClNO4 and a molecular weight of 305.72 g/mol. Its IUPAC name is 1-[4-(2-chloro-5-methylphenoxy)-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-chloro-5-methylphenoxy)-2-nitrophenyl]ethanone
PubChem CID104529848
Molecular FormulaC15H12ClNO4
Molecular Weight305.72 g/mol
Exact Mass305.05
IUPAC Name1-[4-(2-chloro-5-methylphenoxy)-2-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(Oc2cc(C)ccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClNO4/c1-9-3-6-13(16)15(7-9)21-11-4-5-12(10(2)18)14(8-11)17(19)20/h3-8H,1-2H3
InChIKeySFYVVTVWDSHMFX-UHFFFAOYSA-N
XLogP4.55
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 54.55
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-[4-(2,5-dimethylphenoxy)-2-nitrophenyl]ethanone
CID 104529803
1-[4-(3,5-dimethylphenoxy)-2-nitrophenyl]ethanone
CID 104529805
5-(2-chloro-4-methylphenoxy)-2-nitrobenzoic acid
CID 18336652
2-bromo-4-(2-chloro-5-methylphenoxy)benzoic acid
CID 107282496
2-(2-chloro-5-nitrophenoxy)-4-methylbenzoic acid
CID 63991598
2-(3-chloro-4-nitrophenoxy)-4-methylbenzenecarboximidamide
CID 62307325
1-chloro-2-(2,4-dinitrophenoxy)-4-methylbenzene
CID 9111258
1-[2-amino-5-(2-chloro-4-methylphenoxy)phenyl]ethanone
CID 104613311
1-[4-(2-chloro-5-nitrophenoxy)phenyl]ethanone
CID 63991778
4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl chloride
CID 19828951
1-[5-bromo-2-(2-chloro-5-methylphenoxy)phenyl]ethanone
CID 82971994
1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanone
CID 9213139

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-5-methylphenoxy)-2-nitrophenyl]ethanone?
The IUPAC name of 1-[4-(2-chloro-5-methylphenoxy)-2-nitrophenyl]ethanone (CID 104529848) is 1-[4-(2-chloro-5-methylphenoxy)-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-(2-chloro-5-methylphenoxy)-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-(2-chloro-5-methylphenoxy)-2-nitrophenyl]ethanone is CC(=O)c1ccc(Oc2cc(C)ccc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-(2-chloro-5-methylphenoxy)-2-nitrophenyl]ethanone?
The InChIKey is SFYVVTVWDSHMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO4/c1-9-3-6-13(16)15(7-9)21-11-4-5-12(10(2)18)14(8-11)17(19)20/h3-8H,1-2H3.
What are the key properties of 1-[4-(2-chloro-5-methylphenoxy)-2-nitrophenyl]ethanone?
1-[4-(2-chloro-5-methylphenoxy)-2-nitrophenyl]ethanone has a molecular weight of 305.72 g/mol, XLogP of 4.55, 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-methylphenoxy)-2-nitrophenyl]ethanone is sourced from PubChem (CID 104529848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).