CID 5478994

C6H7O2 — CID 5478994

IUPAC—
SMILES[O]C1=CC(=O)CCC1
InChIInChI=1S/C6H7O2/c7-5-2-1-3-6(8)4-5/h4H,1-3H2
InChIKeyPSQUWHBAHIKFLZ-UHFFFAOYSA-N
MW111.12 g/mol
LogP1.05
Rot. Bonds

About CID 5478994

CID 5478994 (PubChem CID 5478994) has the molecular formula C6H7O2 and a molecular weight of 111.12 g/mol.

Molecular Properties

Compound NameCID 5478994
PubChem CID5478994
Molecular FormulaC6H7O2
Molecular Weight111.12 g/mol
Exact Mass111.04
IUPAC Name—
SMILES[O]C1=CC(=O)CCC1
InChIInChI=1S/C6H7O2/c7-5-2-1-3-6(8)4-5/h4H,1-3H2
InChIKeyPSQUWHBAHIKFLZ-UHFFFAOYSA-N
XLogP1.05
TPSA36.97 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.12
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze CID 5478994 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 5478994?
The IUPAC name of CID 5478994 (CID 5478994) is not available.
What is the SMILES notation for CID 5478994?
The canonical SMILES for CID 5478994 is [O]C1=CC(=O)CCC1.
What is the InChIKey of CID 5478994?
The InChIKey is PSQUWHBAHIKFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7O2/c7-5-2-1-3-6(8)4-5/h4H,1-3H2.
What are the key properties of CID 5478994?
CID 5478994 has a molecular weight of 111.12 g/mol, XLogP of 1.05, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 5478994 is sourced from PubChem (CID 5478994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).