CID 145480682

C9H18BNO — CID 145480682

IUPAC—
SMILES[B]CCCC1COC(C)(C)N1C
InChIInChI=1S/C9H18BNO/c1-9(2)11(3)8(7-12-9)5-4-6-10/h8H,4-7H2,1-3H3
InChIKeyDNZNIZPDYUKHTG-UHFFFAOYSA-N
MW167.06 g/mol
LogP1.42
Rot. Bonds3

About CID 145480682

CID 145480682 (PubChem CID 145480682) has the molecular formula C9H18BNO and a molecular weight of 167.06 g/mol.

Molecular Properties

Compound NameCID 145480682
PubChem CID145480682
Molecular FormulaC9H18BNO
Molecular Weight167.06 g/mol
Exact Mass167.15
IUPAC Name—
SMILES[B]CCCC1COC(C)(C)N1C
InChIInChI=1S/C9H18BNO/c1-9(2)11(3)8(7-12-9)5-4-6-10/h8H,4-7H2,1-3H3
InChIKeyDNZNIZPDYUKHTG-UHFFFAOYSA-N
XLogP1.42
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.06
LogP ≤ 51.42
H-Bond Donors ≤ 50
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 145480682?
The IUPAC name of CID 145480682 (CID 145480682) is not available.
What is the SMILES notation for CID 145480682?
The canonical SMILES for CID 145480682 is [B]CCCC1COC(C)(C)N1C.
What is the InChIKey of CID 145480682?
The InChIKey is DNZNIZPDYUKHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BNO/c1-9(2)11(3)8(7-12-9)5-4-6-10/h8H,4-7H2,1-3H3.
What are the key properties of CID 145480682?
CID 145480682 has a molecular weight of 167.06 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145480682 is sourced from PubChem (CID 145480682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).