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

C15H12ClNO4 — CID 62909391

IUPAC1-[3-chloro-4-(2-methyl-5-nitrophenoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2cc([N+](=O)[O-])ccc2C)c(Cl)c1
InChIInChI=1S/C15H12ClNO4/c1-9-3-5-12(17(19)20)8-15(9)21-14-6-4-11(10(2)18)7-13(14)16/h3-8H,1-2H3
InChIKeyCSEAVUFGTKCIBJ-UHFFFAOYSA-N
MW305.72 g/mol
LogP4.55
Rot. Bonds4

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

1-[3-chloro-4-(2-methyl-5-nitrophenoxy)phenyl]ethanone (PubChem CID 62909391) has the molecular formula C15H12ClNO4 and a molecular weight of 305.72 g/mol. Its IUPAC name is 1-[3-chloro-4-(2-methyl-5-nitrophenoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-4-(2-methyl-5-nitrophenoxy)phenyl]ethanone
PubChem CID62909391
Molecular FormulaC15H12ClNO4
Molecular Weight305.72 g/mol
Exact Mass305.05
IUPAC Name1-[3-chloro-4-(2-methyl-5-nitrophenoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2cc([N+](=O)[O-])ccc2C)c(Cl)c1
InChIInChI=1S/C15H12ClNO4/c1-9-3-5-12(17(19)20)8-15(9)21-14-6-4-11(10(2)18)7-13(14)16/h3-8H,1-2H3
InChIKeyCSEAVUFGTKCIBJ-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-[3-chloro-4-(2-chloro-5-nitrophenoxy)phenyl]ethanone
CID 63991975
1-[4-(5-bromo-2-methylphenoxy)-3-chlorophenyl]ethanone
CID 107284741
1-[3-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]ethanone
CID 86796225
1-[3-chloro-4-(5-chloro-2-nitrophenoxy)phenyl]ethanone
CID 62908717
1-[3-chloro-4-(4-chloro-2-methylphenoxy)phenyl]ethanone
CID 55222650
1-[4-(2-chloro-5-nitrophenoxy)phenyl]ethanone
CID 63991778
1-[3-chloro-4-(2,4-dichlorophenoxy)phenyl]ethanone
CID 63532509
1-[3-chloro-4-(2,3,5-trimethylphenoxy)phenyl]ethanone
CID 63533846
1-[3-(2-chloro-5-nitrophenoxy)phenyl]ethanone
CID 79168562
1-methyl-2-(2-methylphenoxy)-4-nitrobenzene
CID 141213326
1-[4-(2-chlorophenoxy)-3-nitrophenyl]ethanone
CID 9212979
2-chloro-4-(2-chloro-4-nitrophenoxy)-5-methylpyridine
CID 83268344

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(2-methyl-5-nitrophenoxy)phenyl]ethanone?
The IUPAC name of 1-[3-chloro-4-(2-methyl-5-nitrophenoxy)phenyl]ethanone (CID 62909391) is 1-[3-chloro-4-(2-methyl-5-nitrophenoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-chloro-4-(2-methyl-5-nitrophenoxy)phenyl]ethanone?
The canonical SMILES for 1-[3-chloro-4-(2-methyl-5-nitrophenoxy)phenyl]ethanone is CC(=O)c1ccc(Oc2cc([N+](=O)[O-])ccc2C)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(2-methyl-5-nitrophenoxy)phenyl]ethanone?
The InChIKey is CSEAVUFGTKCIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO4/c1-9-3-5-12(17(19)20)8-15(9)21-14-6-4-11(10(2)18)7-13(14)16/h3-8H,1-2H3.
What are the key properties of 1-[3-chloro-4-(2-methyl-5-nitrophenoxy)phenyl]ethanone?
1-[3-chloro-4-(2-methyl-5-nitrophenoxy)phenyl]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-[3-chloro-4-(2-methyl-5-nitrophenoxy)phenyl]ethanone is sourced from PubChem (CID 62909391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).