CID 87607100

C8H10BN — CID 87607100

IUPAC—
SMILES[B]c1cc(CC)cnc1C
InChIInChI=1S/C8H10BN/c1-3-7-4-8(9)6(2)10-5-7/h4-5H,3H2,1-2H3
InChIKeyGYXMPDVOKNSYGU-UHFFFAOYSA-N
MW130.99 g/mol
LogP0.75
Rot. Bonds1

About CID 87607100

CID 87607100 (PubChem CID 87607100) has the molecular formula C8H10BN and a molecular weight of 130.99 g/mol.

Molecular Properties

Compound NameCID 87607100
PubChem CID87607100
Molecular FormulaC8H10BN
Molecular Weight130.99 g/mol
Exact Mass131.09
IUPAC Name—
SMILES[B]c1cc(CC)cnc1C
InChIInChI=1S/C8H10BN/c1-3-7-4-8(9)6(2)10-5-7/h4-5H,3H2,1-2H3
InChIKeyGYXMPDVOKNSYGU-UHFFFAOYSA-N
XLogP0.75
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.99
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 87607100?
The IUPAC name of CID 87607100 (CID 87607100) is not available.
What is the SMILES notation for CID 87607100?
The canonical SMILES for CID 87607100 is [B]c1cc(CC)cnc1C.
What is the InChIKey of CID 87607100?
The InChIKey is GYXMPDVOKNSYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BN/c1-3-7-4-8(9)6(2)10-5-7/h4-5H,3H2,1-2H3.
What are the key properties of CID 87607100?
CID 87607100 has a molecular weight of 130.99 g/mol, XLogP of 0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87607100 is sourced from PubChem (CID 87607100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).