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

C9H7ClFNO3 — CID 131480552

IUPAC2-chloro-1-(6-fluoro-2-methyl-3-nitrophenyl)ethanone
SMILESCc1c([N+](=O)[O-])ccc(F)c1C(=O)CCl
InChIInChI=1S/C9H7ClFNO3/c1-5-7(12(14)15)3-2-6(11)9(5)8(13)4-10/h2-3H,4H2,1H3
InChIKeyATOJDUCPRPMNIO-UHFFFAOYSA-N
MW231.61 g/mol
LogP2.46
Rot. Bonds3

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

2-chloro-1-(6-fluoro-2-methyl-3-nitrophenyl)ethanone (PubChem CID 131480552) has the molecular formula C9H7ClFNO3 and a molecular weight of 231.61 g/mol. Its IUPAC name is 2-chloro-1-(6-fluoro-2-methyl-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(6-fluoro-2-methyl-3-nitrophenyl)ethanone
PubChem CID131480552
Molecular FormulaC9H7ClFNO3
Molecular Weight231.61 g/mol
Exact Mass231.01
IUPAC Name2-chloro-1-(6-fluoro-2-methyl-3-nitrophenyl)ethanone
SMILESCc1c([N+](=O)[O-])ccc(F)c1C(=O)CCl
InChIInChI=1S/C9H7ClFNO3/c1-5-7(12(14)15)3-2-6(11)9(5)8(13)4-10/h2-3H,4H2,1H3
InChIKeyATOJDUCPRPMNIO-UHFFFAOYSA-N
XLogP2.46
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.61
LogP ≤ 52.46
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

2-chloro-1-(2-chloro-6-methyl-3-nitrophenyl)ethanone
CID 131434082
methyl 2-(6-fluoro-2-methyl-3-nitrophenyl)-2-oxoacetate
CID 144932423
1-(2-amino-3-methyl-6-nitrophenyl)-2-chloroethanone
CID 171024047
2-chloro-1-(2,3-difluoro-4-nitrophenyl)ethanone
CID 131580406
2,6-dimethyl-3-nitrobenzamide
CID 118992531
1-(2,6-difluoro-3-nitrophenyl)-2-methylsulfanylethanone
CID 79773473
6-fluoro-2-methyl-3-nitrobenzenethiol
CID 130849844
3-chloro-1-fluoro-2-methyl-4-nitrobenzene
CID 13251509
3-(2,6-difluoro-3-nitrophenyl)-3-oxopropanoic acid
CID 170887010
4-(2-chloroacetyl)-3-fluoro-5-nitrobenzaldehyde
CID 171015734
2-chloro-1-(3,6-difluoro-2-hydroxyphenyl)ethanone
CID 131169270
2-[(1-amino-2-chloroethylidene)amino]-6-fluoro-3-nitrobenzoic acid
CID 169369073

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(6-fluoro-2-methyl-3-nitrophenyl)ethanone?
The IUPAC name of 2-chloro-1-(6-fluoro-2-methyl-3-nitrophenyl)ethanone (CID 131480552) is 2-chloro-1-(6-fluoro-2-methyl-3-nitrophenyl)ethanone.
What is the SMILES notation for 2-chloro-1-(6-fluoro-2-methyl-3-nitrophenyl)ethanone?
The canonical SMILES for 2-chloro-1-(6-fluoro-2-methyl-3-nitrophenyl)ethanone is Cc1c([N+](=O)[O-])ccc(F)c1C(=O)CCl.
What is the InChIKey of 2-chloro-1-(6-fluoro-2-methyl-3-nitrophenyl)ethanone?
The InChIKey is ATOJDUCPRPMNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFNO3/c1-5-7(12(14)15)3-2-6(11)9(5)8(13)4-10/h2-3H,4H2,1H3.
What are the key properties of 2-chloro-1-(6-fluoro-2-methyl-3-nitrophenyl)ethanone?
2-chloro-1-(6-fluoro-2-methyl-3-nitrophenyl)ethanone has a molecular weight of 231.61 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(6-fluoro-2-methyl-3-nitrophenyl)ethanone is sourced from PubChem (CID 131480552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).