CID 22897675

C6H6BN — CID 22897675

IUPAC—
SMILES[B-]=C1C=CC(=[NH2+])C=C1
InChIInChI=1S/C6H5BN/c7-5-1-3-6(8)4-2-5/h1-4,8H/q-1/p+1
InChIKeyWYPGTOSCVLQUHR-UHFFFAOYSA-O
MW102.93 g/mol
LogP-1.35
Rot. Bonds

About CID 22897675

CID 22897675 (PubChem CID 22897675) has the molecular formula C6H6BN and a molecular weight of 102.93 g/mol.

Molecular Properties

Compound NameCID 22897675
PubChem CID22897675
Molecular FormulaC6H6BN
Molecular Weight102.93 g/mol
Exact Mass103.06
IUPAC Name—
SMILES[B-]=C1C=CC(=[NH2+])C=C1
InChIInChI=1S/C6H5BN/c7-5-1-3-6(8)4-2-5/h1-4,8H/q-1/p+1
InChIKeyWYPGTOSCVLQUHR-UHFFFAOYSA-O
XLogP-1.35
TPSA25.59 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.93
LogP ≤ 5-1.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 22897675?
The IUPAC name of CID 22897675 (CID 22897675) is not available.
What is the SMILES notation for CID 22897675?
The canonical SMILES for CID 22897675 is [B-]=C1C=CC(=[NH2+])C=C1.
What is the InChIKey of CID 22897675?
The InChIKey is WYPGTOSCVLQUHR-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H5BN/c7-5-1-3-6(8)4-2-5/h1-4,8H/q-1/p+1.
What are the key properties of CID 22897675?
CID 22897675 has a molecular weight of 102.93 g/mol, XLogP of -1.35, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 22897675 is sourced from PubChem (CID 22897675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).