CID 171812970

C10H8BN — CID 171812970

IUPAC—
SMILES[B]c1ccc(C)c2cnccc12
InChIInChI=1S/C10H8BN/c1-7-2-3-10(11)8-4-5-12-6-9(7)8/h2-6H,1H3
InChIKeyLCUPASIQLLXCLT-UHFFFAOYSA-N
MW152.99 g/mol
LogP1.34
Rot. Bonds

About CID 171812970

CID 171812970 (PubChem CID 171812970) has the molecular formula C10H8BN and a molecular weight of 152.99 g/mol.

Molecular Properties

Compound NameCID 171812970
PubChem CID171812970
Molecular FormulaC10H8BN
Molecular Weight152.99 g/mol
Exact Mass153.07
IUPAC Name—
SMILES[B]c1ccc(C)c2cnccc12
InChIInChI=1S/C10H8BN/c1-7-2-3-10(11)8-4-5-12-6-9(7)8/h2-6H,1H3
InChIKeyLCUPASIQLLXCLT-UHFFFAOYSA-N
XLogP1.34
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.99
LogP ≤ 51.34
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 171812970?
The IUPAC name of CID 171812970 (CID 171812970) is not available.
What is the SMILES notation for CID 171812970?
The canonical SMILES for CID 171812970 is [B]c1ccc(C)c2cnccc12.
What is the InChIKey of CID 171812970?
The InChIKey is LCUPASIQLLXCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BN/c1-7-2-3-10(11)8-4-5-12-6-9(7)8/h2-6H,1H3.
What are the key properties of CID 171812970?
CID 171812970 has a molecular weight of 152.99 g/mol, XLogP of 1.34, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171812970 is sourced from PubChem (CID 171812970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).