1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one

C11H12ClNO3 — CID 63199228

IUPAC1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one
SMILESCC(C)C(=O)Cc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H12ClNO3/c1-7(2)11(14)5-8-3-4-9(13(15)16)6-10(8)12/h3-4,6-7H,5H2,1-2H3
InChIKeySODBILGTYGKOAB-UHFFFAOYSA-N
MW241.67 g/mol
LogP3.02
Rot. Bonds4

About 1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one

1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one (PubChem CID 63199228) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is 1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one
PubChem CID63199228
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one
SMILESCC(C)C(=O)Cc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H12ClNO3/c1-7(2)11(14)5-8-3-4-9(13(15)16)6-10(8)12/h3-4,6-7H,5H2,1-2H3
InChIKeySODBILGTYGKOAB-UHFFFAOYSA-N
XLogP3.02
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 ≤ 53.02
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-(2-chloro-4-nitrophenyl)ethanethioic S-acid
CID 91621429
[2-(3-methyl-2-oxobutyl)-5-nitrophenyl]boronic acid
CID 149395770
(2S)-2-[(2-chloro-4-nitrophenyl)methylamino]propanoic acid
CID 83194102
(2S)-2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid
CID 119361773
1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-amine
CID 63196953
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(2-chloro-4-nitrophenyl)acetamide
CID 119607204
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(2-chloro-4-nitrophenyl)acetamide
CID 119526281
methyl 3-(2-chloro-4-nitrophenyl)propanoate
CID 70066085
3-[(2-chloro-4-nitrophenyl)methyl-ethylamino]butanoic acid
CID 62827100
methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropanoate
CID 66116241
methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]butanoate
CID 66114403
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one?
The IUPAC name of 1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one (CID 63199228) is 1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one.
What is the SMILES notation for 1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one?
The canonical SMILES for 1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one is CC(C)C(=O)Cc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one?
The InChIKey is SODBILGTYGKOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-7(2)11(14)5-8-3-4-9(13(15)16)6-10(8)12/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one?
1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one has a molecular weight of 241.67 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one is sourced from PubChem (CID 63199228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).