CID 88951959

C6H12BNO2 — CID 88951959

IUPAC—
SMILES[B]CCCC(=O)N(C)OC
InChIInChI=1S/C6H12BNO2/c1-8(10-2)6(9)4-3-5-7/h3-5H2,1-2H3
InChIKeyGUHOFVVSTMCBNK-UHFFFAOYSA-N
MW140.98 g/mol
LogP0.37
Rot. Bonds4

About CID 88951959

CID 88951959 (PubChem CID 88951959) has the molecular formula C6H12BNO2 and a molecular weight of 140.98 g/mol.

Molecular Properties

Compound NameCID 88951959
PubChem CID88951959
Molecular FormulaC6H12BNO2
Molecular Weight140.98 g/mol
Exact Mass141.10
IUPAC Name—
SMILES[B]CCCC(=O)N(C)OC
InChIInChI=1S/C6H12BNO2/c1-8(10-2)6(9)4-3-5-7/h3-5H2,1-2H3
InChIKeyGUHOFVVSTMCBNK-UHFFFAOYSA-N
XLogP0.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.98
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88951959?
The IUPAC name of CID 88951959 (CID 88951959) is not available.
What is the SMILES notation for CID 88951959?
The canonical SMILES for CID 88951959 is [B]CCCC(=O)N(C)OC.
What is the InChIKey of CID 88951959?
The InChIKey is GUHOFVVSTMCBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BNO2/c1-8(10-2)6(9)4-3-5-7/h3-5H2,1-2H3.
What are the key properties of CID 88951959?
CID 88951959 has a molecular weight of 140.98 g/mol, XLogP of 0.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88951959 is sourced from PubChem (CID 88951959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).