CID 58183660

C9H16BO2 — CID 58183660

IUPAC—
SMILESCC1C[B]C2CCCC2(O)OC1
InChIInChI=1S/C9H16BO2/c1-7-5-10-8-3-2-4-9(8,11)12-6-7/h7-8,11H,2-6H2,1H3
InChIKeyJDEVOBRCWROMQK-UHFFFAOYSA-N
MW167.04 g/mol
LogP1.44
Rot. Bonds

About CID 58183660

CID 58183660 (PubChem CID 58183660) has the molecular formula C9H16BO2 and a molecular weight of 167.04 g/mol.

Molecular Properties

Compound NameCID 58183660
PubChem CID58183660
Molecular FormulaC9H16BO2
Molecular Weight167.04 g/mol
Exact Mass167.12
IUPAC Name—
SMILESCC1C[B]C2CCCC2(O)OC1
InChIInChI=1S/C9H16BO2/c1-7-5-10-8-3-2-4-9(8,11)12-6-7/h7-8,11H,2-6H2,1H3
InChIKeyJDEVOBRCWROMQK-UHFFFAOYSA-N
XLogP1.44
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.04
LogP ≤ 51.44
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 58183660?
The IUPAC name of CID 58183660 (CID 58183660) is not available.
What is the SMILES notation for CID 58183660?
The canonical SMILES for CID 58183660 is CC1C[B]C2CCCC2(O)OC1.
What is the InChIKey of CID 58183660?
The InChIKey is JDEVOBRCWROMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BO2/c1-7-5-10-8-3-2-4-9(8,11)12-6-7/h7-8,11H,2-6H2,1H3.
What are the key properties of CID 58183660?
CID 58183660 has a molecular weight of 167.04 g/mol, XLogP of 1.44, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58183660 is sourced from PubChem (CID 58183660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).