CID 59967661

C8H12NO — CID 59967661

IUPAC—
SMILES[CH2]ON=C(C1CC1)C1CC1
InChIInChI=1S/C8H12NO/c1-10-9-8(6-2-3-6)7-4-5-7/h6-7H,1-5H2
InChIKeyQNMHYKNLFKNJBV-UHFFFAOYSA-N
MW138.19 g/mol
LogP1.97
Rot. Bonds3

About CID 59967661

CID 59967661 (PubChem CID 59967661) has the molecular formula C8H12NO and a molecular weight of 138.19 g/mol.

Molecular Properties

Compound NameCID 59967661
PubChem CID59967661
Molecular FormulaC8H12NO
Molecular Weight138.19 g/mol
Exact Mass138.09
IUPAC Name—
SMILES[CH2]ON=C(C1CC1)C1CC1
InChIInChI=1S/C8H12NO/c1-10-9-8(6-2-3-6)7-4-5-7/h6-7H,1-5H2
InChIKeyQNMHYKNLFKNJBV-UHFFFAOYSA-N
XLogP1.97
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.19
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze CID 59967661 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 CID 59967661?
The IUPAC name of CID 59967661 (CID 59967661) is not available.
What is the SMILES notation for CID 59967661?
The canonical SMILES for CID 59967661 is [CH2]ON=C(C1CC1)C1CC1.
What is the InChIKey of CID 59967661?
The InChIKey is QNMHYKNLFKNJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12NO/c1-10-9-8(6-2-3-6)7-4-5-7/h6-7H,1-5H2.
What are the key properties of CID 59967661?
CID 59967661 has a molecular weight of 138.19 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59967661 is sourced from PubChem (CID 59967661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).