CID 159640719

C7H12BN2 — CID 159640719

IUPAC—
SMILESC.NC1=NC=CC=CC1.[B]
InChIInChI=1S/C6H8N2.CH4.B/c7-6-4-2-1-3-5-8-6;;/h1-3,5H,4H2,(H2,7,8);1H4;
InChIKeyPPBVCIRJXGRSSK-UHFFFAOYSA-N
MW135.00 g/mol
LogP1.07
Rot. Bonds

About CID 159640719

CID 159640719 (PubChem CID 159640719) has the molecular formula C7H12BN2 and a molecular weight of 135.00 g/mol.

Molecular Properties

Compound NameCID 159640719
PubChem CID159640719
Molecular FormulaC7H12BN2
Molecular Weight135.00 g/mol
Exact Mass135.11
IUPAC Name—
SMILESC.NC1=NC=CC=CC1.[B]
InChIInChI=1S/C6H8N2.CH4.B/c7-6-4-2-1-3-5-8-6;;/h1-3,5H,4H2,(H2,7,8);1H4;
InChIKeyPPBVCIRJXGRSSK-UHFFFAOYSA-N
XLogP1.07
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.00
LogP ≤ 51.07
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 159640719?
The IUPAC name of CID 159640719 (CID 159640719) is not available.
What is the SMILES notation for CID 159640719?
The canonical SMILES for CID 159640719 is C.NC1=NC=CC=CC1.[B].
What is the InChIKey of CID 159640719?
The InChIKey is PPBVCIRJXGRSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2.CH4.B/c7-6-4-2-1-3-5-8-6;;/h1-3,5H,4H2,(H2,7,8);1H4;.
What are the key properties of CID 159640719?
CID 159640719 has a molecular weight of 135.00 g/mol, XLogP of 1.07, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159640719 is sourced from PubChem (CID 159640719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).