CID 58901963

C9H15BNO — CID 58901963

IUPAC—
SMILESC[B]C1CCCN2C(=O)CCC12
InChIInChI=1S/C9H15BNO/c1-10-7-3-2-6-11-8(7)4-5-9(11)12/h7-8H,2-6H2,1H3
InChIKeyVTCXCSVHIJDBIW-UHFFFAOYSA-N
MW164.04 g/mol
LogP1.31
Rot. Bonds1

About CID 58901963

CID 58901963 (PubChem CID 58901963) has the molecular formula C9H15BNO and a molecular weight of 164.04 g/mol.

Molecular Properties

Compound NameCID 58901963
PubChem CID58901963
Molecular FormulaC9H15BNO
Molecular Weight164.04 g/mol
Exact Mass164.12
IUPAC Name—
SMILESC[B]C1CCCN2C(=O)CCC12
InChIInChI=1S/C9H15BNO/c1-10-7-3-2-6-11-8(7)4-5-9(11)12/h7-8H,2-6H2,1H3
InChIKeyVTCXCSVHIJDBIW-UHFFFAOYSA-N
XLogP1.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.04
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 58901963?
The IUPAC name of CID 58901963 (CID 58901963) is not available.
What is the SMILES notation for CID 58901963?
The canonical SMILES for CID 58901963 is C[B]C1CCCN2C(=O)CCC12.
What is the InChIKey of CID 58901963?
The InChIKey is VTCXCSVHIJDBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BNO/c1-10-7-3-2-6-11-8(7)4-5-9(11)12/h7-8H,2-6H2,1H3.
What are the key properties of CID 58901963?
CID 58901963 has a molecular weight of 164.04 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58901963 is sourced from PubChem (CID 58901963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).