2-methyl-6-(4-nitrophenyl)hexan-3-one

C13H17NO3 — CID 43520086

IUPAC2-methyl-6-(4-nitrophenyl)hexan-3-one
SMILESCC(C)C(=O)CCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17NO3/c1-10(2)13(15)5-3-4-11-6-8-12(9-7-11)14(16)17/h6-10H,3-5H2,1-2H3
InChIKeyUKFANFQDSZVIDO-UHFFFAOYSA-N
MW235.28 g/mol
LogP3.14
Rot. Bonds6

About 2-methyl-6-(4-nitrophenyl)hexan-3-one

2-methyl-6-(4-nitrophenyl)hexan-3-one (PubChem CID 43520086) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-methyl-6-(4-nitrophenyl)hexan-3-one.

Molecular Properties

Compound Name2-methyl-6-(4-nitrophenyl)hexan-3-one
PubChem CID43520086
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-methyl-6-(4-nitrophenyl)hexan-3-one
SMILESCC(C)C(=O)CCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17NO3/c1-10(2)13(15)5-3-4-11-6-8-12(9-7-11)14(16)17/h6-10H,3-5H2,1-2H3
InChIKeyUKFANFQDSZVIDO-UHFFFAOYSA-N
XLogP3.14
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 53.14
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-methyl-6-(4-nitrophenyl)hexan-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

1-(5-methyl-4-methylidenehexyl)-4-nitrobenzene
CID 177187626
3-hydroxy-1-(4-nitrophenyl)butan-2-one
CID 90923881
3-(4-nitrophenyl)propanoate
CID 6923582
(4-nitrophenyl) acetate;4-(4-nitrophenyl)butanoic acid;2-(4-nitrophenyl)propanoic acid
CID 174478547
N-[3-(4-nitrophenyl)propyl]acetamide
CID 58774168
N-hydroxy-5-(4-nitrophenyl)pentanamide
CID 142619075
2-methyl-7-phenylheptan-3-one
CID 13129845
6-(3,4-dimethylphenyl)-2-methylhexan-3-one
CID 64504298
2-methyl-N-[3-(4-nitrophenyl)propyl]propan-1-amine
CID 62549184
3-amino-2-methyl-N-[4-(4-nitrophenyl)butyl]butanamide
CID 120500594
5-(4-nitrophenyl)pentanenitrile
CID 13350834
potassium 2-(4-nitrophenyl)acetate
CID 15261201

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(4-nitrophenyl)hexan-3-one?
The IUPAC name of 2-methyl-6-(4-nitrophenyl)hexan-3-one (CID 43520086) is 2-methyl-6-(4-nitrophenyl)hexan-3-one.
What is the SMILES notation for 2-methyl-6-(4-nitrophenyl)hexan-3-one?
The canonical SMILES for 2-methyl-6-(4-nitrophenyl)hexan-3-one is CC(C)C(=O)CCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methyl-6-(4-nitrophenyl)hexan-3-one?
The InChIKey is UKFANFQDSZVIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-10(2)13(15)5-3-4-11-6-8-12(9-7-11)14(16)17/h6-10H,3-5H2,1-2H3.
What are the key properties of 2-methyl-6-(4-nitrophenyl)hexan-3-one?
2-methyl-6-(4-nitrophenyl)hexan-3-one has a molecular weight of 235.28 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(4-nitrophenyl)hexan-3-one is sourced from PubChem (CID 43520086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).