CID 174065434

C12H16BN3 — CID 174065434

IUPAC—
SMILES[H]/N=C(\C1CCCCC1)n1cc([B])cc/c1=N\[H]
InChIInChI=1S/C12H16BN3/c13-10-6-7-11(14)16(8-10)12(15)9-4-2-1-3-5-9/h6-9,14-15H,1-5H2/b14-11+,15-12+
InChIKeyHPVXGBIPIPAMOR-LCPPQYOVSA-N
MW213.09 g/mol
LogP1.17
Rot. Bonds1

About CID 174065434

CID 174065434 (PubChem CID 174065434) has the molecular formula C12H16BN3 and a molecular weight of 213.09 g/mol.

Molecular Properties

Compound NameCID 174065434
PubChem CID174065434
Molecular FormulaC12H16BN3
Molecular Weight213.09 g/mol
Exact Mass213.14
IUPAC Name—
SMILES[H]/N=C(\C1CCCCC1)n1cc([B])cc/c1=N\[H]
InChIInChI=1S/C12H16BN3/c13-10-6-7-11(14)16(8-10)12(15)9-4-2-1-3-5-9/h6-9,14-15H,1-5H2/b14-11+,15-12+
InChIKeyHPVXGBIPIPAMOR-LCPPQYOVSA-N
XLogP1.17
TPSA52.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.09
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174065434?
The IUPAC name of CID 174065434 (CID 174065434) is not available.
What is the SMILES notation for CID 174065434?
The canonical SMILES for CID 174065434 is [H]/N=C(\C1CCCCC1)n1cc([B])cc/c1=N\[H].
What is the InChIKey of CID 174065434?
The InChIKey is HPVXGBIPIPAMOR-LCPPQYOVSA-N. The full InChI is InChI=1S/C12H16BN3/c13-10-6-7-11(14)16(8-10)12(15)9-4-2-1-3-5-9/h6-9,14-15H,1-5H2/b14-11+,15-12+.
What are the key properties of CID 174065434?
CID 174065434 has a molecular weight of 213.09 g/mol, XLogP of 1.17, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174065434 is sourced from PubChem (CID 174065434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).