CID 158513975

C8H17BNO2 — CID 158513975

IUPAC—
SMILESC.CC=CCC(=O)NCCO.[B]
InChIInChI=1S/C7H13NO2.CH4.B/c1-2-3-4-7(10)8-5-6-9;;/h2-3,9H,4-6H2,1H3,(H,8,10);1H4;
InChIKeyKEHUDPGSALFTIF-UHFFFAOYSA-N
MW170.04 g/mol
LogP0.32
Rot. Bonds4

About CID 158513975

CID 158513975 (PubChem CID 158513975) has the molecular formula C8H17BNO2 and a molecular weight of 170.04 g/mol.

Molecular Properties

Compound NameCID 158513975
PubChem CID158513975
Molecular FormulaC8H17BNO2
Molecular Weight170.04 g/mol
Exact Mass170.14
IUPAC Name—
SMILESC.CC=CCC(=O)NCCO.[B]
InChIInChI=1S/C7H13NO2.CH4.B/c1-2-3-4-7(10)8-5-6-9;;/h2-3,9H,4-6H2,1H3,(H,8,10);1H4;
InChIKeyKEHUDPGSALFTIF-UHFFFAOYSA-N
XLogP0.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.04
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158513975?
The IUPAC name of CID 158513975 (CID 158513975) is not available.
What is the SMILES notation for CID 158513975?
The canonical SMILES for CID 158513975 is C.CC=CCC(=O)NCCO.[B].
What is the InChIKey of CID 158513975?
The InChIKey is KEHUDPGSALFTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2.CH4.B/c1-2-3-4-7(10)8-5-6-9;;/h2-3,9H,4-6H2,1H3,(H,8,10);1H4;.
What are the key properties of CID 158513975?
CID 158513975 has a molecular weight of 170.04 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158513975 is sourced from PubChem (CID 158513975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).