CID 174066401

C6H6B — CID 174066401

IUPAC—
SMILES[B]1CC2=C(C=C2)C1
InChIInChI=1S/C6H6B/c1-2-6-4-7-3-5(1)6/h1-2H,3-4H2
InChIKeyCGMNMOPNKDFHLZ-UHFFFAOYSA-N
MW88.93 g/mol
LogP1.41
Rot. Bonds

About CID 174066401

CID 174066401 (PubChem CID 174066401) has the molecular formula C6H6B and a molecular weight of 88.93 g/mol.

Molecular Properties

Compound NameCID 174066401
PubChem CID174066401
Molecular FormulaC6H6B
Molecular Weight88.93 g/mol
Exact Mass89.06
IUPAC Name—
SMILES[B]1CC2=C(C=C2)C1
InChIInChI=1S/C6H6B/c1-2-6-4-7-3-5(1)6/h1-2H,3-4H2
InChIKeyCGMNMOPNKDFHLZ-UHFFFAOYSA-N
XLogP1.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50088.93
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174066401?
The IUPAC name of CID 174066401 (CID 174066401) is not available.
What is the SMILES notation for CID 174066401?
The canonical SMILES for CID 174066401 is [B]1CC2=C(C=C2)C1.
What is the InChIKey of CID 174066401?
The InChIKey is CGMNMOPNKDFHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6B/c1-2-6-4-7-3-5(1)6/h1-2H,3-4H2.
What are the key properties of CID 174066401?
CID 174066401 has a molecular weight of 88.93 g/mol, XLogP of 1.41, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174066401 is sourced from PubChem (CID 174066401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).