1-(2-isocyano-3-methylphenyl)pentan-2-one

C13H15NO — CID 135051818

IUPAC1-(2-isocyano-3-methylphenyl)pentan-2-one
SMILES[C-]#[N+]c1c(C)cccc1CC(=O)CCC
InChIInChI=1S/C13H15NO/c1-4-6-12(15)9-11-8-5-7-10(2)13(11)14-3/h5,7-8H,4,6,9H2,1-2H3
InChIKeyASCVBUNLOFGTOB-UHFFFAOYSA-N
MW201.27 g/mol
LogP3.46
Rot. Bonds4

About 1-(2-isocyano-3-methylphenyl)pentan-2-one

1-(2-isocyano-3-methylphenyl)pentan-2-one (PubChem CID 135051818) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 1-(2-isocyano-3-methylphenyl)pentan-2-one.

Molecular Properties

Compound Name1-(2-isocyano-3-methylphenyl)pentan-2-one
PubChem CID135051818
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name1-(2-isocyano-3-methylphenyl)pentan-2-one
SMILES[C-]#[N+]c1c(C)cccc1CC(=O)CCC
InChIInChI=1S/C13H15NO/c1-4-6-12(15)9-11-8-5-7-10(2)13(11)14-3/h5,7-8H,4,6,9H2,1-2H3
InChIKeyASCVBUNLOFGTOB-UHFFFAOYSA-N
XLogP3.46
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-(2-isocyano-3-methylphenyl)pentan-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-isocyano-3-methylphenyl)pentan-2-one?
The IUPAC name of 1-(2-isocyano-3-methylphenyl)pentan-2-one (CID 135051818) is 1-(2-isocyano-3-methylphenyl)pentan-2-one.
What is the SMILES notation for 1-(2-isocyano-3-methylphenyl)pentan-2-one?
The canonical SMILES for 1-(2-isocyano-3-methylphenyl)pentan-2-one is [C-]#[N+]c1c(C)cccc1CC(=O)CCC.
What is the InChIKey of 1-(2-isocyano-3-methylphenyl)pentan-2-one?
The InChIKey is ASCVBUNLOFGTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-4-6-12(15)9-11-8-5-7-10(2)13(11)14-3/h5,7-8H,4,6,9H2,1-2H3.
What are the key properties of 1-(2-isocyano-3-methylphenyl)pentan-2-one?
1-(2-isocyano-3-methylphenyl)pentan-2-one has a molecular weight of 201.27 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isocyano-3-methylphenyl)pentan-2-one is sourced from PubChem (CID 135051818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).