2,6-dimethyl-6-nitrosohept-2-en-4-one

C9H15NO2 — CID 12584706

IUPAC2,6-dimethyl-6-nitrosohept-2-en-4-one
SMILESCC(C)=CC(=O)CC(C)(C)N=O
InChIInChI=1S/C9H15NO2/c1-7(2)5-8(11)6-9(3,4)10-12/h5H,6H2,1-4H3
InChIKeyUPNRGHRTSDHGFR-UHFFFAOYSA-N
MW169.22 g/mol
LogP2.46
Rot. Bonds4

About 2,6-dimethyl-6-nitrosohept-2-en-4-one

2,6-dimethyl-6-nitrosohept-2-en-4-one (PubChem CID 12584706) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 2,6-dimethyl-6-nitrosohept-2-en-4-one.

Molecular Properties

Compound Name2,6-dimethyl-6-nitrosohept-2-en-4-one
PubChem CID12584706
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name2,6-dimethyl-6-nitrosohept-2-en-4-one
SMILESCC(C)=CC(=O)CC(C)(C)N=O
InChIInChI=1S/C9H15NO2/c1-7(2)5-8(11)6-9(3,4)10-12/h5H,6H2,1-4H3
InChIKeyUPNRGHRTSDHGFR-UHFFFAOYSA-N
XLogP2.46
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,6-dimethyl-6-nitrosohept-2-en-4-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 2,6-dimethyl-6-nitrosohept-2-en-4-one?
The IUPAC name of 2,6-dimethyl-6-nitrosohept-2-en-4-one (CID 12584706) is 2,6-dimethyl-6-nitrosohept-2-en-4-one.
What is the SMILES notation for 2,6-dimethyl-6-nitrosohept-2-en-4-one?
The canonical SMILES for 2,6-dimethyl-6-nitrosohept-2-en-4-one is CC(C)=CC(=O)CC(C)(C)N=O.
What is the InChIKey of 2,6-dimethyl-6-nitrosohept-2-en-4-one?
The InChIKey is UPNRGHRTSDHGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-7(2)5-8(11)6-9(3,4)10-12/h5H,6H2,1-4H3.
What are the key properties of 2,6-dimethyl-6-nitrosohept-2-en-4-one?
2,6-dimethyl-6-nitrosohept-2-en-4-one has a molecular weight of 169.22 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-6-nitrosohept-2-en-4-one is sourced from PubChem (CID 12584706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).