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

C11H13NO3 — CID 83969052

IUPAC1-(2-methyl-3-nitrophenyl)butan-1-one
SMILESCCCC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C11H13NO3/c1-3-5-11(13)9-6-4-7-10(8(9)2)12(14)15/h4,6-7H,3,5H2,1-2H3
InChIKeyICXZVLPCLCRMRS-UHFFFAOYSA-N
MW207.23 g/mol
LogP2.89
Rot. Bonds4

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

1-(2-methyl-3-nitrophenyl)butan-1-one (PubChem CID 83969052) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 1-(2-methyl-3-nitrophenyl)butan-1-one.

Molecular Properties

Compound Name1-(2-methyl-3-nitrophenyl)butan-1-one
PubChem CID83969052
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name1-(2-methyl-3-nitrophenyl)butan-1-one
SMILESCCCC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C11H13NO3/c1-3-5-11(13)9-6-4-7-10(8(9)2)12(14)15/h4,6-7H,3,5H2,1-2H3
InChIKeyICXZVLPCLCRMRS-UHFFFAOYSA-N
XLogP2.89
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 52.89
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

ethyl 2-methyl-3-nitrobenzoate
CID 2985503
1-(5-bromo-2-methyl-3-nitrophenyl)butan-1-one
CID 121380949
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
2-[carboxymethyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid
CID 63646247
2-methyl-3-nitro-N-[(2S)-pentan-2-yl]benzamide
CID 879627
tert-butyl 3-(2-methyl-3-nitrophenyl)-3-oxopropanoate
CID 121417198
N-hydroxy-2-methyl-3-nitrobenzamide
CID 24690706
2-methyl-3-nitro-N-nonylbenzamide
CID 4171333
1-[2-[2-(diethylamino)ethoxy]-3-nitrophenyl]butan-1-one;hydrochloride
CID 138398531
N-[2-(ethylamino)-2-oxoethyl]-2-methyl-3-nitrobenzamide
CID 18145715
N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzamide
CID 112704636
1-(2-nitrophenyl)pentane-1,4-dione
CID 43608280

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3-nitrophenyl)butan-1-one?
The IUPAC name of 1-(2-methyl-3-nitrophenyl)butan-1-one (CID 83969052) is 1-(2-methyl-3-nitrophenyl)butan-1-one.
What is the SMILES notation for 1-(2-methyl-3-nitrophenyl)butan-1-one?
The canonical SMILES for 1-(2-methyl-3-nitrophenyl)butan-1-one is CCCC(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of 1-(2-methyl-3-nitrophenyl)butan-1-one?
The InChIKey is ICXZVLPCLCRMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-3-5-11(13)9-6-4-7-10(8(9)2)12(14)15/h4,6-7H,3,5H2,1-2H3.
What are the key properties of 1-(2-methyl-3-nitrophenyl)butan-1-one?
1-(2-methyl-3-nitrophenyl)butan-1-one has a molecular weight of 207.23 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3-nitrophenyl)butan-1-one is sourced from PubChem (CID 83969052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).