CID 161195002

C7H9B2N — CID 161195002

IUPAC—
SMILESCc1ccc(C)nc1.[B][B]
InChIInChI=1S/C7H9N.B2/c1-6-3-4-7(2)8-5-6;1-2/h3-5H,1-2H3;
InChIKeyPBVWXBFJQLJDIK-UHFFFAOYSA-N
MW128.78 g/mol
LogP0.94
Rot. Bonds

About CID 161195002

CID 161195002 (PubChem CID 161195002) has the molecular formula C7H9B2N and a molecular weight of 128.78 g/mol.

Molecular Properties

Compound NameCID 161195002
PubChem CID161195002
Molecular FormulaC7H9B2N
Molecular Weight128.78 g/mol
Exact Mass129.09
IUPAC Name—
SMILESCc1ccc(C)nc1.[B][B]
InChIInChI=1S/C7H9N.B2/c1-6-3-4-7(2)8-5-6;1-2/h3-5H,1-2H3;
InChIKeyPBVWXBFJQLJDIK-UHFFFAOYSA-N
XLogP0.94
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.78
LogP ≤ 50.94
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 161195002?
The IUPAC name of CID 161195002 (CID 161195002) is not available.
What is the SMILES notation for CID 161195002?
The canonical SMILES for CID 161195002 is Cc1ccc(C)nc1.[B][B].
What is the InChIKey of CID 161195002?
The InChIKey is PBVWXBFJQLJDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.B2/c1-6-3-4-7(2)8-5-6;1-2/h3-5H,1-2H3;.
What are the key properties of CID 161195002?
CID 161195002 has a molecular weight of 128.78 g/mol, XLogP of 0.94, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161195002 is sourced from PubChem (CID 161195002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).