CID 100969181

C14H13O2 — CID 100969181

IUPAC—
SMILES[O]C1c2ccccc2C(=O)C2CC=CCC21
InChIInChI=1S/C14H13O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-6,11-13H,7-8H2
InChIKeyJDZAPMHUBPIBJW-UHFFFAOYSA-N
MW213.26 g/mol
LogP2.94
Rot. Bonds

About CID 100969181

CID 100969181 (PubChem CID 100969181) has the molecular formula C14H13O2 and a molecular weight of 213.26 g/mol.

Molecular Properties

Compound NameCID 100969181
PubChem CID100969181
Molecular FormulaC14H13O2
Molecular Weight213.26 g/mol
Exact Mass213.09
IUPAC Name—
SMILES[O]C1c2ccccc2C(=O)C2CC=CCC21
InChIInChI=1S/C14H13O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-6,11-13H,7-8H2
InChIKeyJDZAPMHUBPIBJW-UHFFFAOYSA-N
XLogP2.94
TPSA36.97 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 100969181 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 100969181?
The IUPAC name of CID 100969181 (CID 100969181) is not available.
What is the SMILES notation for CID 100969181?
The canonical SMILES for CID 100969181 is [O]C1c2ccccc2C(=O)C2CC=CCC21.
What is the InChIKey of CID 100969181?
The InChIKey is JDZAPMHUBPIBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-6,11-13H,7-8H2.
What are the key properties of CID 100969181?
CID 100969181 has a molecular weight of 213.26 g/mol, XLogP of 2.94, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 100969181 is sourced from PubChem (CID 100969181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).