CID 101347904

C6H7O2 — CID 101347904

IUPAC—
SMILES[O]OC1C=CCC=C1
InChIInChI=1S/C6H7O2/c7-8-6-4-2-1-3-5-6/h2-6H,1H2
InChIKeyVFHVGUUTCJBSLP-UHFFFAOYSA-N
MW111.12 g/mol
LogP1.23
Rot. Bonds1

About CID 101347904

CID 101347904 (PubChem CID 101347904) has the molecular formula C6H7O2 and a molecular weight of 111.12 g/mol.

Molecular Properties

Compound NameCID 101347904
PubChem CID101347904
Molecular FormulaC6H7O2
Molecular Weight111.12 g/mol
Exact Mass111.04
IUPAC Name—
SMILES[O]OC1C=CCC=C1
InChIInChI=1S/C6H7O2/c7-8-6-4-2-1-3-5-6/h2-6H,1H2
InChIKeyVFHVGUUTCJBSLP-UHFFFAOYSA-N
XLogP1.23
TPSA29.13 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.12
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 101347904?
The IUPAC name of CID 101347904 (CID 101347904) is not available.
What is the SMILES notation for CID 101347904?
The canonical SMILES for CID 101347904 is [O]OC1C=CCC=C1.
What is the InChIKey of CID 101347904?
The InChIKey is VFHVGUUTCJBSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7O2/c7-8-6-4-2-1-3-5-6/h2-6H,1H2.
What are the key properties of CID 101347904?
CID 101347904 has a molecular weight of 111.12 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101347904 is sourced from PubChem (CID 101347904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).