1-(2-chloro-6-nitrophenyl)-2-methylpropan-1-one

C10H10ClNO3 — CID 146654141

IUPAC1-(2-chloro-6-nitrophenyl)-2-methylpropan-1-one
SMILESCC(C)C(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H10ClNO3/c1-6(2)10(13)9-7(11)4-3-5-8(9)12(14)15/h3-6H,1-2H3
InChIKeyLLGGRJPPHFULJR-UHFFFAOYSA-N
MW227.65 g/mol
LogP3.09
Rot. Bonds3

About 1-(2-chloro-6-nitrophenyl)-2-methylpropan-1-one

1-(2-chloro-6-nitrophenyl)-2-methylpropan-1-one (PubChem CID 146654141) has the molecular formula C10H10ClNO3 and a molecular weight of 227.65 g/mol. Its IUPAC name is 1-(2-chloro-6-nitrophenyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(2-chloro-6-nitrophenyl)-2-methylpropan-1-one
PubChem CID146654141
Molecular FormulaC10H10ClNO3
Molecular Weight227.65 g/mol
Exact Mass227.03
IUPAC Name1-(2-chloro-6-nitrophenyl)-2-methylpropan-1-one
SMILESCC(C)C(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H10ClNO3/c1-6(2)10(13)9-7(11)4-3-5-8(9)12(14)15/h3-6H,1-2H3
InChIKeyLLGGRJPPHFULJR-UHFFFAOYSA-N
XLogP3.09
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-bromo-1-(2-chloro-6-nitrophenyl)propan-1-one
CID 131270632
2-chloro-6-nitrobenzoic acid
CID 170923318
1-(2-chloro-6-nitrophenyl)propan-1-one
CID 131073347
N-(3-bromo-2-methylpropyl)-2-chloro-6-nitrobenzamide
CID 113275303
N-(4-bromopentan-2-yl)-2-chloro-6-nitrobenzamide
CID 113376788
2-[1-(2-chloro-6-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116681254
2-chloro-N-(3-chloropropyl)-6-nitro-N-propan-2-ylbenzamide
CID 63660382
1-chloro-2-nitrobenzene;methanol
CID 157371441
2-[(2-chloro-6-nitrobenzoyl)amino]butanoic acid
CID 63658185
(2S)-2-[(2-chloro-6-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 63659637
2-chloro-N-(5-hydroxy-4-methylpentyl)-6-nitrobenzamide
CID 106155607
2-chloro-N-(2-methylprop-2-enyl)-6-nitrobenzamide
CID 114618707

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-nitrophenyl)-2-methylpropan-1-one?
The IUPAC name of 1-(2-chloro-6-nitrophenyl)-2-methylpropan-1-one (CID 146654141) is 1-(2-chloro-6-nitrophenyl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(2-chloro-6-nitrophenyl)-2-methylpropan-1-one?
The canonical SMILES for 1-(2-chloro-6-nitrophenyl)-2-methylpropan-1-one is CC(C)C(=O)c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-chloro-6-nitrophenyl)-2-methylpropan-1-one?
The InChIKey is LLGGRJPPHFULJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO3/c1-6(2)10(13)9-7(11)4-3-5-8(9)12(14)15/h3-6H,1-2H3.
What are the key properties of 1-(2-chloro-6-nitrophenyl)-2-methylpropan-1-one?
1-(2-chloro-6-nitrophenyl)-2-methylpropan-1-one has a molecular weight of 227.65 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-nitrophenyl)-2-methylpropan-1-one is sourced from PubChem (CID 146654141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).