CID 90783980

C6H11BN — CID 90783980

IUPAC—
SMILES[H]/N=C([B]CC)/C=C\C
InChIInChI=1S/C6H11BN/c1-3-5-6(8)7-4-2/h3,5,8H,4H2,1-2H3/b5-3-,8-6-
InChIKeyVIUXWPUNURREBS-NIOMPZRHSA-N
MW107.97 g/mol
LogP1.68
Rot. Bonds3

About CID 90783980

CID 90783980 (PubChem CID 90783980) has the molecular formula C6H11BN and a molecular weight of 107.97 g/mol.

Molecular Properties

Compound NameCID 90783980
PubChem CID90783980
Molecular FormulaC6H11BN
Molecular Weight107.97 g/mol
Exact Mass108.10
IUPAC Name—
SMILES[H]/N=C([B]CC)/C=C\C
InChIInChI=1S/C6H11BN/c1-3-5-6(8)7-4-2/h3,5,8H,4H2,1-2H3/b5-3-,8-6-
InChIKeyVIUXWPUNURREBS-NIOMPZRHSA-N
XLogP1.68
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.97
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 90783980?
The IUPAC name of CID 90783980 (CID 90783980) is not available.
What is the SMILES notation for CID 90783980?
The canonical SMILES for CID 90783980 is [H]/N=C([B]CC)/C=C\C.
What is the InChIKey of CID 90783980?
The InChIKey is VIUXWPUNURREBS-NIOMPZRHSA-N. The full InChI is InChI=1S/C6H11BN/c1-3-5-6(8)7-4-2/h3,5,8H,4H2,1-2H3/b5-3-,8-6-.
What are the key properties of CID 90783980?
CID 90783980 has a molecular weight of 107.97 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90783980 is sourced from PubChem (CID 90783980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).