2-chloro-1-(2-chloro-6-methyl-3-nitrophenyl)ethanone

C9H7Cl2NO3 — CID 131434082

IUPAC2-chloro-1-(2-chloro-6-methyl-3-nitrophenyl)ethanone
SMILESCc1ccc([N+](=O)[O-])c(Cl)c1C(=O)CCl
InChIInChI=1S/C9H7Cl2NO3/c1-5-2-3-6(12(14)15)9(11)8(5)7(13)4-10/h2-3H,4H2,1H3
InChIKeyMONBOGDEWJLKJW-UHFFFAOYSA-N
MW248.06 g/mol
LogP2.98
Rot. Bonds3

About 2-chloro-1-(2-chloro-6-methyl-3-nitrophenyl)ethanone

2-chloro-1-(2-chloro-6-methyl-3-nitrophenyl)ethanone (PubChem CID 131434082) has the molecular formula C9H7Cl2NO3 and a molecular weight of 248.06 g/mol. Its IUPAC name is 2-chloro-1-(2-chloro-6-methyl-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(2-chloro-6-methyl-3-nitrophenyl)ethanone
PubChem CID131434082
Molecular FormulaC9H7Cl2NO3
Molecular Weight248.06 g/mol
Exact Mass246.98
IUPAC Name2-chloro-1-(2-chloro-6-methyl-3-nitrophenyl)ethanone
SMILESCc1ccc([N+](=O)[O-])c(Cl)c1C(=O)CCl
InChIInChI=1S/C9H7Cl2NO3/c1-5-2-3-6(12(14)15)9(11)8(5)7(13)4-10/h2-3H,4H2,1H3
InChIKeyMONBOGDEWJLKJW-UHFFFAOYSA-N
XLogP2.98
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.06
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-(2-amino-3-methyl-6-nitrophenyl)-2-chloroethanone
CID 171024047
2-chloro-1-(6-fluoro-2-methyl-3-nitrophenyl)ethanone
CID 131480552
1-(2,6-dichloro-3-nitrophenyl)butan-1-one
CID 162147986
(2-chloro-6-methyl-3-nitrophenyl)methanol
CID 130826389
ethyl 2,6-dichloro-3-nitrobenzoate
CID 43448985
methyl 2-chloro-6-(chloromethyl)-3-nitrobenzoate
CID 171016970
1-(6-bromo-2-chloro-3-nitrophenyl)ethanone
CID 131490838
1-(2-bromo-4-methyl-6-nitrophenyl)-2-chloroethanone
CID 131404421
2-chloro-1-(2-iodo-4-methyl-6-nitrophenyl)ethanone
CID 171017372
2-chloro-6-methyl-3-nitrobenzaldehyde
CID 119014184
2,6-dimethyl-3-nitrobenzamide
CID 118992531
3-chloro-1-fluoro-2-methyl-4-nitrobenzene
CID 13251509

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2-chloro-6-methyl-3-nitrophenyl)ethanone?
The IUPAC name of 2-chloro-1-(2-chloro-6-methyl-3-nitrophenyl)ethanone (CID 131434082) is 2-chloro-1-(2-chloro-6-methyl-3-nitrophenyl)ethanone.
What is the SMILES notation for 2-chloro-1-(2-chloro-6-methyl-3-nitrophenyl)ethanone?
The canonical SMILES for 2-chloro-1-(2-chloro-6-methyl-3-nitrophenyl)ethanone is Cc1ccc([N+](=O)[O-])c(Cl)c1C(=O)CCl.
What is the InChIKey of 2-chloro-1-(2-chloro-6-methyl-3-nitrophenyl)ethanone?
The InChIKey is MONBOGDEWJLKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2NO3/c1-5-2-3-6(12(14)15)9(11)8(5)7(13)4-10/h2-3H,4H2,1H3.
What are the key properties of 2-chloro-1-(2-chloro-6-methyl-3-nitrophenyl)ethanone?
2-chloro-1-(2-chloro-6-methyl-3-nitrophenyl)ethanone has a molecular weight of 248.06 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2-chloro-6-methyl-3-nitrophenyl)ethanone is sourced from PubChem (CID 131434082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).