2-(2-methyl-6-nitrophenyl)pentan-3-one

C12H15NO3 — CID 115554102

IUPAC2-(2-methyl-6-nitrophenyl)pentan-3-one
SMILESCCC(=O)C(C)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO3/c1-4-11(14)9(3)12-8(2)6-5-7-10(12)13(15)16/h5-7,9H,4H2,1-3H3
InChIKeyMOBXALWRNJJXPI-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.99
Rot. Bonds4

About 2-(2-methyl-6-nitrophenyl)pentan-3-one

2-(2-methyl-6-nitrophenyl)pentan-3-one (PubChem CID 115554102) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-(2-methyl-6-nitrophenyl)pentan-3-one.

Molecular Properties

Compound Name2-(2-methyl-6-nitrophenyl)pentan-3-one
PubChem CID115554102
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2-(2-methyl-6-nitrophenyl)pentan-3-one
SMILESCCC(=O)C(C)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO3/c1-4-11(14)9(3)12-8(2)6-5-7-10(12)13(15)16/h5-7,9H,4H2,1-3H3
InChIKeyMOBXALWRNJJXPI-UHFFFAOYSA-N
XLogP2.99
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.99
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'}

Analyze 2-(2-methyl-6-nitrophenyl)pentan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-methyl-6-nitrophenyl)hex-5-en-3-one
CID 70083611
ethyl 2,3-dihydroxy-3-(2-methyl-6-nitrophenyl)propanoate
CID 171866575
3,4-dihydroxy-4-(2-methyl-6-nitrophenyl)butanoic acid
CID 171878151
2-(2-methyl-3-nitrophenoxy)pentan-3-one
CID 64867168
N-ethyl-4-methyl-3-(2-methyl-6-nitrophenyl)pentan-2-amine
CID 115554117
(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate
CID 10472648
3-methyl-1-(2-methyl-6-nitrophenyl)butan-2-ol
CID 115554163
3-(2-methyl-6-nitrophenyl)-N-propylpentan-2-amine
CID 115554142
ethyl 2-(2-amino-3-nitrophenyl)propanoate
CID 106987675
(1R)-1-(2-bromo-6-nitrophenyl)ethanol
CID 125183611
3-azido-1-(2-methyl-6-nitrophenyl)propane-1,2-diol
CID 170826497
1-methyl-2-nitrobenzene;2-methylpropan-1-amine
CID 22279203

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-6-nitrophenyl)pentan-3-one?
The IUPAC name of 2-(2-methyl-6-nitrophenyl)pentan-3-one (CID 115554102) is 2-(2-methyl-6-nitrophenyl)pentan-3-one.
What is the SMILES notation for 2-(2-methyl-6-nitrophenyl)pentan-3-one?
The canonical SMILES for 2-(2-methyl-6-nitrophenyl)pentan-3-one is CCC(=O)C(C)c1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-methyl-6-nitrophenyl)pentan-3-one?
The InChIKey is MOBXALWRNJJXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-4-11(14)9(3)12-8(2)6-5-7-10(12)13(15)16/h5-7,9H,4H2,1-3H3.
What are the key properties of 2-(2-methyl-6-nitrophenyl)pentan-3-one?
2-(2-methyl-6-nitrophenyl)pentan-3-one has a molecular weight of 221.26 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-6-nitrophenyl)pentan-3-one is sourced from PubChem (CID 115554102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).