CID 101122081

C12H12O3+ — CID 101122081

IUPAC—
SMILESO=C(OCC1=CCC[O+]1)c1ccccc1
InChIInChI=1S/C12H12O3/c13-12(10-5-2-1-3-6-10)15-9-11-7-4-8-14-11/h1-3,5-7H,4,8-9H2/q+1
InChIKeyBHTJRIPEMDCRSM-UHFFFAOYSA-N
MW204.23 g/mol
LogP2.15
Rot. Bonds3

About CID 101122081

CID 101122081 (PubChem CID 101122081) has the molecular formula C12H12O3+ and a molecular weight of 204.23 g/mol.

Molecular Properties

Compound NameCID 101122081
PubChem CID101122081
Molecular FormulaC12H12O3+
Molecular Weight204.23 g/mol
Exact Mass204.08
IUPAC Name—
SMILESO=C(OCC1=CCC[O+]1)c1ccccc1
InChIInChI=1S/C12H12O3/c13-12(10-5-2-1-3-6-10)15-9-11-7-4-8-14-11/h1-3,5-7H,4,8-9H2/q+1
InChIKeyBHTJRIPEMDCRSM-UHFFFAOYSA-N
XLogP2.15
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 101122081?
The IUPAC name of CID 101122081 (CID 101122081) is not available.
What is the SMILES notation for CID 101122081?
The canonical SMILES for CID 101122081 is O=C(OCC1=CCC[O+]1)c1ccccc1.
What is the InChIKey of CID 101122081?
The InChIKey is BHTJRIPEMDCRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c13-12(10-5-2-1-3-6-10)15-9-11-7-4-8-14-11/h1-3,5-7H,4,8-9H2/q+1.
What are the key properties of CID 101122081?
CID 101122081 has a molecular weight of 204.23 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101122081 is sourced from PubChem (CID 101122081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).