CID 156850736

C9H15BNO+ — CID 156850736

IUPAC—
SMILES[B]/C(C)=C/C1=C([NH2+]OC)CCC1
InChIInChI=1S/C9H14BNO/c1-7(10)6-8-4-3-5-9(8)11-12-2/h6,11H,3-5H2,1-2H3/p+1/b7-6+
InChIKeyLLNSZRNKSOTFPZ-VOTSOKGWSA-O
MW164.04 g/mol
LogP0.62
Rot. Bonds3

About CID 156850736

CID 156850736 (PubChem CID 156850736) has the molecular formula C9H15BNO+ and a molecular weight of 164.04 g/mol.

Molecular Properties

Compound NameCID 156850736
PubChem CID156850736
Molecular FormulaC9H15BNO+
Molecular Weight164.04 g/mol
Exact Mass164.12
IUPAC Name—
SMILES[B]/C(C)=C/C1=C([NH2+]OC)CCC1
InChIInChI=1S/C9H14BNO/c1-7(10)6-8-4-3-5-9(8)11-12-2/h6,11H,3-5H2,1-2H3/p+1/b7-6+
InChIKeyLLNSZRNKSOTFPZ-VOTSOKGWSA-O
XLogP0.62
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.04
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 156850736?
The IUPAC name of CID 156850736 (CID 156850736) is not available.
What is the SMILES notation for CID 156850736?
The canonical SMILES for CID 156850736 is [B]/C(C)=C/C1=C([NH2+]OC)CCC1.
What is the InChIKey of CID 156850736?
The InChIKey is LLNSZRNKSOTFPZ-VOTSOKGWSA-O. The full InChI is InChI=1S/C9H14BNO/c1-7(10)6-8-4-3-5-9(8)11-12-2/h6,11H,3-5H2,1-2H3/p+1/b7-6+.
What are the key properties of CID 156850736?
CID 156850736 has a molecular weight of 164.04 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156850736 is sourced from PubChem (CID 156850736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).