2-chloro-1-(2-chloro-3-methoxy-5-nitrophenyl)ethanone

C9H7Cl2NO4 — CID 171002618

IUPAC2-chloro-1-(2-chloro-3-methoxy-5-nitrophenyl)ethanone
SMILESCOc1cc([N+](=O)[O-])cc(C(=O)CCl)c1Cl
InChIInChI=1S/C9H7Cl2NO4/c1-16-8-3-5(12(14)15)2-6(9(8)11)7(13)4-10/h2-3H,4H2,1H3
InChIKeyWFVILPJJSRSGDP-UHFFFAOYSA-N
MW264.06 g/mol
LogP2.68
Rot. Bonds4

About 2-chloro-1-(2-chloro-3-methoxy-5-nitrophenyl)ethanone

2-chloro-1-(2-chloro-3-methoxy-5-nitrophenyl)ethanone (PubChem CID 171002618) has the molecular formula C9H7Cl2NO4 and a molecular weight of 264.06 g/mol. Its IUPAC name is 2-chloro-1-(2-chloro-3-methoxy-5-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(2-chloro-3-methoxy-5-nitrophenyl)ethanone
PubChem CID171002618
Molecular FormulaC9H7Cl2NO4
Molecular Weight264.06 g/mol
Exact Mass262.98
IUPAC Name2-chloro-1-(2-chloro-3-methoxy-5-nitrophenyl)ethanone
SMILESCOc1cc([N+](=O)[O-])cc(C(=O)CCl)c1Cl
InChIInChI=1S/C9H7Cl2NO4/c1-16-8-3-5(12(14)15)2-6(9(8)11)7(13)4-10/h2-3H,4H2,1H3
InChIKeyWFVILPJJSRSGDP-UHFFFAOYSA-N
XLogP2.68
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.06
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-(2-chloro-5-iodo-3-methoxyphenyl)ethanone
CID 171003177
1-(2-bromo-3-methyl-5-nitrophenyl)-2-chloroethanone
CID 131404425
2-bromo-1-(2-iodo-3-methoxy-5-nitrophenyl)ethanone
CID 171011664
2-chloro-1-(5-chloro-2,4-dimethoxyphenyl)ethanone
CID 82050544
2,3-dimethoxy-5-nitrobenzoic acid
CID 12007954
sodium 2-carboxy-6-methoxy-4-nitrophenolate
CID 139033764
dichloromethane;2-methoxy-4-nitrophenol
CID 141183892
methyl 2-[2-(chloromethyl)-6-methoxy-4-nitrophenyl]acetate
CID 171022946
2-formyl-3-methoxy-5-nitrobenzoic acid
CID 171023213
1-(5-amino-2-chloro-3-nitrophenyl)-2-chloroethanone
CID 171022692
3-(2-chloroacetyl)-2-iodo-5-nitrobenzonitrile
CID 171025724
2-acetyl-6-methoxy-4-nitrobenzonitrile
CID 131302593

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2-chloro-3-methoxy-5-nitrophenyl)ethanone?
The IUPAC name of 2-chloro-1-(2-chloro-3-methoxy-5-nitrophenyl)ethanone (CID 171002618) is 2-chloro-1-(2-chloro-3-methoxy-5-nitrophenyl)ethanone.
What is the SMILES notation for 2-chloro-1-(2-chloro-3-methoxy-5-nitrophenyl)ethanone?
The canonical SMILES for 2-chloro-1-(2-chloro-3-methoxy-5-nitrophenyl)ethanone is COc1cc([N+](=O)[O-])cc(C(=O)CCl)c1Cl.
What is the InChIKey of 2-chloro-1-(2-chloro-3-methoxy-5-nitrophenyl)ethanone?
The InChIKey is WFVILPJJSRSGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2NO4/c1-16-8-3-5(12(14)15)2-6(9(8)11)7(13)4-10/h2-3H,4H2,1H3.
What are the key properties of 2-chloro-1-(2-chloro-3-methoxy-5-nitrophenyl)ethanone?
2-chloro-1-(2-chloro-3-methoxy-5-nitrophenyl)ethanone has a molecular weight of 264.06 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2-chloro-3-methoxy-5-nitrophenyl)ethanone is sourced from PubChem (CID 171002618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).