CID 160608048

C12H13BN — CID 160608048

IUPAC—
SMILESCC(C)c1ccnc2ccccc12.[B]
InChIInChI=1S/C12H13N.B/c1-9(2)10-7-8-13-12-6-4-3-5-11(10)12;/h3-9H,1-2H3;
InChIKeyWAWHHWGJAJBTIK-UHFFFAOYSA-N
MW182.06 g/mol
LogP2.98
Rot. Bonds1

About CID 160608048

CID 160608048 (PubChem CID 160608048) has the molecular formula C12H13BN and a molecular weight of 182.06 g/mol.

Molecular Properties

Compound NameCID 160608048
PubChem CID160608048
Molecular FormulaC12H13BN
Molecular Weight182.06 g/mol
Exact Mass182.11
IUPAC Name—
SMILESCC(C)c1ccnc2ccccc12.[B]
InChIInChI=1S/C12H13N.B/c1-9(2)10-7-8-13-12-6-4-3-5-11(10)12;/h3-9H,1-2H3;
InChIKeyWAWHHWGJAJBTIK-UHFFFAOYSA-N
XLogP2.98
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.06
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 160608048?
The IUPAC name of CID 160608048 (CID 160608048) is not available.
What is the SMILES notation for CID 160608048?
The canonical SMILES for CID 160608048 is CC(C)c1ccnc2ccccc12.[B].
What is the InChIKey of CID 160608048?
The InChIKey is WAWHHWGJAJBTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N.B/c1-9(2)10-7-8-13-12-6-4-3-5-11(10)12;/h3-9H,1-2H3;.
What are the key properties of CID 160608048?
CID 160608048 has a molecular weight of 182.06 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160608048 is sourced from PubChem (CID 160608048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).