1-(4-chloro-2-methyl-5-nitrophenyl)butan-1-one

C11H12ClNO3 — CID 13060671

IUPAC1-(4-chloro-2-methyl-5-nitrophenyl)butan-1-one
SMILESCCCC(=O)c1cc([N+](=O)[O-])c(Cl)cc1C
InChIInChI=1S/C11H12ClNO3/c1-3-4-11(14)8-6-10(13(15)16)9(12)5-7(8)2/h5-6H,3-4H2,1-2H3
InChIKeyJXUXGCFWTWAZSJ-UHFFFAOYSA-N
MW241.67 g/mol
LogP3.54
Rot. Bonds4

About 1-(4-chloro-2-methyl-5-nitrophenyl)butan-1-one

1-(4-chloro-2-methyl-5-nitrophenyl)butan-1-one (PubChem CID 13060671) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is 1-(4-chloro-2-methyl-5-nitrophenyl)butan-1-one.

Molecular Properties

Compound Name1-(4-chloro-2-methyl-5-nitrophenyl)butan-1-one
PubChem CID13060671
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name1-(4-chloro-2-methyl-5-nitrophenyl)butan-1-one
SMILESCCCC(=O)c1cc([N+](=O)[O-])c(Cl)cc1C
InChIInChI=1S/C11H12ClNO3/c1-3-4-11(14)8-6-10(13(15)16)9(12)5-7(8)2/h5-6H,3-4H2,1-2H3
InChIKeyJXUXGCFWTWAZSJ-UHFFFAOYSA-N
XLogP3.54
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 53.54
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

1-(2,5-dichloro-3-nitrophenyl)butan-1-one
CID 121380940
5-chloro-2-methyl-4-nitrobenzoyl chloride
CID 130894984
1-(5-bromo-2-methyl-3-nitrophenyl)butan-1-one
CID 121380949
1-(2-methyl-3-nitrophenyl)butan-1-one
CID 83969052
1-(2,6-dichloro-3-nitrophenyl)butan-1-one
CID 162147986
N-(5-chloro-2-methyl-4-nitrophenyl)hexanamide
CID 17102172
4-chloro-N-(2-hydroxyethyl)-2-methyl-5-nitro-N-propylbenzenesulfonamide
CID 81042152
1-(5-amino-2-methyl-4-nitrophenyl)-2-chloroethanone
CID 171023447
1-(4-iodo-3-nitrophenyl)butan-1-one
CID 174678775
1-(4-hydroxy-2,5-dimethylphenyl)butan-1-one
CID 81251881
1-chloro-2,4-dinitro-5-propylbenzene
CID 58056273
1-(2-chloro-4,5-dimethylphenyl)pentan-1-one
CID 83957886

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methyl-5-nitrophenyl)butan-1-one?
The IUPAC name of 1-(4-chloro-2-methyl-5-nitrophenyl)butan-1-one (CID 13060671) is 1-(4-chloro-2-methyl-5-nitrophenyl)butan-1-one.
What is the SMILES notation for 1-(4-chloro-2-methyl-5-nitrophenyl)butan-1-one?
The canonical SMILES for 1-(4-chloro-2-methyl-5-nitrophenyl)butan-1-one is CCCC(=O)c1cc([N+](=O)[O-])c(Cl)cc1C.
What is the InChIKey of 1-(4-chloro-2-methyl-5-nitrophenyl)butan-1-one?
The InChIKey is JXUXGCFWTWAZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-3-4-11(14)8-6-10(13(15)16)9(12)5-7(8)2/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-(4-chloro-2-methyl-5-nitrophenyl)butan-1-one?
1-(4-chloro-2-methyl-5-nitrophenyl)butan-1-one has a molecular weight of 241.67 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methyl-5-nitrophenyl)butan-1-one is sourced from PubChem (CID 13060671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).