CID 163427439

C6H7BN2 — CID 163427439

IUPAC—
SMILES[B]c1cnn2c1CCC2
InChIInChI=1S/C6H7BN2/c7-5-4-8-9-3-1-2-6(5)9/h4H,1-3H2
InChIKeyTYMNPFUSMLTLTN-UHFFFAOYSA-N
MW117.95 g/mol
LogP-0.38
Rot. Bonds

About CID 163427439

CID 163427439 (PubChem CID 163427439) has the molecular formula C6H7BN2 and a molecular weight of 117.95 g/mol.

Molecular Properties

Compound NameCID 163427439
PubChem CID163427439
Molecular FormulaC6H7BN2
Molecular Weight117.95 g/mol
Exact Mass118.07
IUPAC Name—
SMILES[B]c1cnn2c1CCC2
InChIInChI=1S/C6H7BN2/c7-5-4-8-9-3-1-2-6(5)9/h4H,1-3H2
InChIKeyTYMNPFUSMLTLTN-UHFFFAOYSA-N
XLogP-0.38
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.95
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
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 163427439?
The IUPAC name of CID 163427439 (CID 163427439) is not available.
What is the SMILES notation for CID 163427439?
The canonical SMILES for CID 163427439 is [B]c1cnn2c1CCC2.
What is the InChIKey of CID 163427439?
The InChIKey is TYMNPFUSMLTLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BN2/c7-5-4-8-9-3-1-2-6(5)9/h4H,1-3H2.
What are the key properties of CID 163427439?
CID 163427439 has a molecular weight of 117.95 g/mol, XLogP of -0.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163427439 is sourced from PubChem (CID 163427439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).