1-(2-amino-3-methyl-6-nitrophenyl)-2-chloroethanone

C9H9ClN2O3 — CID 171024047

IUPAC1-(2-amino-3-methyl-6-nitrophenyl)-2-chloroethanone
SMILESCc1ccc([N+](=O)[O-])c(C(=O)CCl)c1N
InChIInChI=1S/C9H9ClN2O3/c1-5-2-3-6(12(14)15)8(9(5)11)7(13)4-10/h2-3H,4,11H2,1H3
InChIKeyZBIYUOJQMDFXOT-UHFFFAOYSA-N
MW228.63 g/mol
LogP1.91
Rot. Bonds3

About 1-(2-amino-3-methyl-6-nitrophenyl)-2-chloroethanone

1-(2-amino-3-methyl-6-nitrophenyl)-2-chloroethanone (PubChem CID 171024047) has the molecular formula C9H9ClN2O3 and a molecular weight of 228.63 g/mol. Its IUPAC name is 1-(2-amino-3-methyl-6-nitrophenyl)-2-chloroethanone.

Molecular Properties

Compound Name1-(2-amino-3-methyl-6-nitrophenyl)-2-chloroethanone
PubChem CID171024047
Molecular FormulaC9H9ClN2O3
Molecular Weight228.63 g/mol
Exact Mass228.03
IUPAC Name1-(2-amino-3-methyl-6-nitrophenyl)-2-chloroethanone
SMILESCc1ccc([N+](=O)[O-])c(C(=O)CCl)c1N
InChIInChI=1S/C9H9ClN2O3/c1-5-2-3-6(12(14)15)8(9(5)11)7(13)4-10/h2-3H,4,11H2,1H3
InChIKeyZBIYUOJQMDFXOT-UHFFFAOYSA-N
XLogP1.91
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.63
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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
2-chloro-1-(6-fluoro-2-methyl-3-nitrophenyl)ethanone
CID 131480552
3-methyl-6-nitrobenzene-1,2-diamine
CID 54544550
1-(5-amino-2-methyl-4-nitrophenyl)-2-chloroethanone
CID 171023447
1-(2-amino-3-hydroxy-6-nitrophenyl)-2-bromoethanone
CID 171022950
2-chloro-1-(2-iodo-4-methyl-6-nitrophenyl)ethanone
CID 171017372
1-(2-bromo-4-methyl-6-nitrophenyl)-2-chloroethanone
CID 131404421
2-hydroxy-3-methyl-6-nitrobenzoic acid
CID 139330505
2,6-dimethyl-3-nitrobenzamide
CID 118992531
3-chloro-2-methyl-6-nitrobenzamide
CID 131072971
1-(2-amino-5-hydroxy-3-nitrophenyl)-2-chloroethanone
CID 171023003
1-(3-amino-6-chloro-2-nitrophenyl)-2-chloroethanone
CID 171022400

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-methyl-6-nitrophenyl)-2-chloroethanone?
The IUPAC name of 1-(2-amino-3-methyl-6-nitrophenyl)-2-chloroethanone (CID 171024047) is 1-(2-amino-3-methyl-6-nitrophenyl)-2-chloroethanone.
What is the SMILES notation for 1-(2-amino-3-methyl-6-nitrophenyl)-2-chloroethanone?
The canonical SMILES for 1-(2-amino-3-methyl-6-nitrophenyl)-2-chloroethanone is Cc1ccc([N+](=O)[O-])c(C(=O)CCl)c1N.
What is the InChIKey of 1-(2-amino-3-methyl-6-nitrophenyl)-2-chloroethanone?
The InChIKey is ZBIYUOJQMDFXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O3/c1-5-2-3-6(12(14)15)8(9(5)11)7(13)4-10/h2-3H,4,11H2,1H3.
What are the key properties of 1-(2-amino-3-methyl-6-nitrophenyl)-2-chloroethanone?
1-(2-amino-3-methyl-6-nitrophenyl)-2-chloroethanone has a molecular weight of 228.63 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-methyl-6-nitrophenyl)-2-chloroethanone is sourced from PubChem (CID 171024047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).