1-(3-chloro-2-methyl-6-nitrophenyl)butan-2-one

C11H12ClNO3 — CID 18946990

IUPAC1-(3-chloro-2-methyl-6-nitrophenyl)butan-2-one
SMILESCCC(=O)Cc1c([N+](=O)[O-])ccc(Cl)c1C
InChIInChI=1S/C11H12ClNO3/c1-3-8(14)6-9-7(2)10(12)4-5-11(9)13(15)16/h4-5H,3,6H2,1-2H3
InChIKeyNUTCUMXGIBZOHL-UHFFFAOYSA-N
MW241.67 g/mol
LogP3.08
Rot. Bonds4

About 1-(3-chloro-2-methyl-6-nitrophenyl)butan-2-one

1-(3-chloro-2-methyl-6-nitrophenyl)butan-2-one (PubChem CID 18946990) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is 1-(3-chloro-2-methyl-6-nitrophenyl)butan-2-one.

Molecular Properties

Compound Name1-(3-chloro-2-methyl-6-nitrophenyl)butan-2-one
PubChem CID18946990
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name1-(3-chloro-2-methyl-6-nitrophenyl)butan-2-one
SMILESCCC(=O)Cc1c([N+](=O)[O-])ccc(Cl)c1C
InChIInChI=1S/C11H12ClNO3/c1-3-8(14)6-9-7(2)10(12)4-5-11(9)13(15)16/h4-5H,3,6H2,1-2H3
InChIKeyNUTCUMXGIBZOHL-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
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

3-(3-chloro-2-methyl-6-nitrophenyl)-2-oxopropanoic acid
CID 21396339
2-(3-chloro-2-methyl-6-nitrophenyl)acetonitrile
CID 130526608
3-chloro-2-methyl-6-nitrobenzamide
CID 131072971
1,2-dichloro-3-ethyl-4-nitrobenzene
CID 66639996
ethyl 2-(2-amino-6-chloro-3-nitrophenyl)acetate
CID 171021881
2-(2,6-dichloro-3-nitrophenyl)acetic acid
CID 54265437
1-chloro-2-methyl-3-nitrobenzene
CID 6740
(2,3-dichloro-6-nitrophenyl)methanol
CID 11160370
3-(3-chloro-2-methoxy-6-nitrophenyl)-2-oxopropanoic acid
CID 21396322
1-(2-bromo-4,6-dinitrophenyl)butan-2-one
CID 130406359
3-chloro-2-methyl-6-nitrobenzaldehyde
CID 130966517
1-chloro-2-methyl-3-methylsulfanyl-4-nitrobenzene
CID 91881182

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methyl-6-nitrophenyl)butan-2-one?
The IUPAC name of 1-(3-chloro-2-methyl-6-nitrophenyl)butan-2-one (CID 18946990) is 1-(3-chloro-2-methyl-6-nitrophenyl)butan-2-one.
What is the SMILES notation for 1-(3-chloro-2-methyl-6-nitrophenyl)butan-2-one?
The canonical SMILES for 1-(3-chloro-2-methyl-6-nitrophenyl)butan-2-one is CCC(=O)Cc1c([N+](=O)[O-])ccc(Cl)c1C.
What is the InChIKey of 1-(3-chloro-2-methyl-6-nitrophenyl)butan-2-one?
The InChIKey is NUTCUMXGIBZOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-3-8(14)6-9-7(2)10(12)4-5-11(9)13(15)16/h4-5H,3,6H2,1-2H3.
What are the key properties of 1-(3-chloro-2-methyl-6-nitrophenyl)butan-2-one?
1-(3-chloro-2-methyl-6-nitrophenyl)butan-2-one has a molecular weight of 241.67 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methyl-6-nitrophenyl)butan-2-one is sourced from PubChem (CID 18946990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).