CID 87171923

C6H13BN2 — CID 87171923

IUPAC—
SMILES[B]N(C)C1CCNCC1
InChIInChI=1S/C6H13BN2/c1-9(7)6-2-4-8-5-3-6/h6,8H,2-5H2,1H3
InChIKeyBHAGWPNBJCUPIN-UHFFFAOYSA-N
MW124.00 g/mol
LogP-0.25
Rot. Bonds1

About CID 87171923

CID 87171923 (PubChem CID 87171923) has the molecular formula C6H13BN2 and a molecular weight of 124.00 g/mol.

Molecular Properties

Compound NameCID 87171923
PubChem CID87171923
Molecular FormulaC6H13BN2
Molecular Weight124.00 g/mol
Exact Mass124.12
IUPAC Name—
SMILES[B]N(C)C1CCNCC1
InChIInChI=1S/C6H13BN2/c1-9(7)6-2-4-8-5-3-6/h6,8H,2-5H2,1H3
InChIKeyBHAGWPNBJCUPIN-UHFFFAOYSA-N
XLogP-0.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.00
LogP ≤ 5-0.25
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 87171923?
The IUPAC name of CID 87171923 (CID 87171923) is not available.
What is the SMILES notation for CID 87171923?
The canonical SMILES for CID 87171923 is [B]N(C)C1CCNCC1.
What is the InChIKey of CID 87171923?
The InChIKey is BHAGWPNBJCUPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BN2/c1-9(7)6-2-4-8-5-3-6/h6,8H,2-5H2,1H3.
What are the key properties of CID 87171923?
CID 87171923 has a molecular weight of 124.00 g/mol, XLogP of -0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87171923 is sourced from PubChem (CID 87171923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).