CID 90128646

C7H6BN2 — CID 90128646

IUPAC—
SMILESC=C1[B]c2cccnc2N1
InChIInChI=1S/C7H6BN2/c1-5-8-6-3-2-4-9-7(6)10-5/h2-4H,1H2,(H,9,10)
InChIKeySECFTCRWLVASIQ-UHFFFAOYSA-N
MW128.95 g/mol
LogP0.31
Rot. Bonds

About CID 90128646

CID 90128646 (PubChem CID 90128646) has the molecular formula C7H6BN2 and a molecular weight of 128.95 g/mol.

Molecular Properties

Compound NameCID 90128646
PubChem CID90128646
Molecular FormulaC7H6BN2
Molecular Weight128.95 g/mol
Exact Mass129.06
IUPAC Name—
SMILESC=C1[B]c2cccnc2N1
InChIInChI=1S/C7H6BN2/c1-5-8-6-3-2-4-9-7(6)10-5/h2-4H,1H2,(H,9,10)
InChIKeySECFTCRWLVASIQ-UHFFFAOYSA-N
XLogP0.31
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.95
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 90128646?
The IUPAC name of CID 90128646 (CID 90128646) is not available.
What is the SMILES notation for CID 90128646?
The canonical SMILES for CID 90128646 is C=C1[B]c2cccnc2N1.
What is the InChIKey of CID 90128646?
The InChIKey is SECFTCRWLVASIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BN2/c1-5-8-6-3-2-4-9-7(6)10-5/h2-4H,1H2,(H,9,10).
What are the key properties of CID 90128646?
CID 90128646 has a molecular weight of 128.95 g/mol, XLogP of 0.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90128646 is sourced from PubChem (CID 90128646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).