2-(2-chlorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone

C15H12ClNO4 — CID 61056876

IUPAC2-(2-chlorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone
SMILESCOc1ccc(C(=O)Cc2ccccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClNO4/c1-21-15-7-6-11(8-13(15)17(19)20)14(18)9-10-4-2-3-5-12(10)16/h2-8H,9H2,1H3
InChIKeyZRESZQJWFQDQEA-UHFFFAOYSA-N
MW305.72 g/mol
LogP3.68
Rot. Bonds5

About 2-(2-chlorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone

2-(2-chlorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone (PubChem CID 61056876) has the molecular formula C15H12ClNO4 and a molecular weight of 305.72 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(2-chlorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone
PubChem CID61056876
Molecular FormulaC15H12ClNO4
Molecular Weight305.72 g/mol
Exact Mass305.05
IUPAC Name2-(2-chlorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone
SMILESCOc1ccc(C(=O)Cc2ccccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClNO4/c1-21-15-7-6-11(8-13(15)17(19)20)14(18)9-10-4-2-3-5-12(10)16/h2-8H,9H2,1H3
InChIKeyZRESZQJWFQDQEA-UHFFFAOYSA-N
XLogP3.68
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 ≤ 53.68
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

2-(2-fluorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone
CID 61077891
2-(3-chlorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone
CID 62505653
2-[5-[2-(2-chlorophenyl)acetyl]-2-methoxyphenyl]acetic acid
CID 70494068
2-(2-methoxyphenyl)-1-(4-methyl-3-nitrophenyl)ethanone
CID 61079905
2-amino-1-(4-methoxy-3-nitrophenyl)ethanone
CID 7176072
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
2-(2-methoxyphenyl)-1-(3-methyl-4-nitrophenyl)ethanone
CID 61079721
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide
CID 19287050
3-bromo-1-(4-methoxy-3-nitrophenyl)propan-1-one
CID 82136360
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 42983016
methyl 4-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]oxy-3-nitrobenzoate
CID 9003341
(2-bromophenyl)methyl 4-methoxy-3-nitrobenzoate
CID 7381990

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone?
The IUPAC name of 2-(2-chlorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone (CID 61056876) is 2-(2-chlorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone.
What is the SMILES notation for 2-(2-chlorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone?
The canonical SMILES for 2-(2-chlorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone is COc1ccc(C(=O)Cc2ccccc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-(2-chlorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone?
The InChIKey is ZRESZQJWFQDQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO4/c1-21-15-7-6-11(8-13(15)17(19)20)14(18)9-10-4-2-3-5-12(10)16/h2-8H,9H2,1H3.
What are the key properties of 2-(2-chlorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone?
2-(2-chlorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone has a molecular weight of 305.72 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone is sourced from PubChem (CID 61056876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).