CID 136811232

C8H15BNO2 — CID 136811232

IUPAC—
SMILESC/C=C\CC1CNCCO[B]O1
InChIInChI=1S/C8H15BNO2/c1-2-3-4-8-7-10-5-6-11-9-12-8/h2-3,8,10H,4-7H2,1H3/b3-2-
InChIKeyFAXDDAPCNXOXNR-IHWYPQMZSA-N
MW168.03 g/mol
LogP0.49
Rot. Bonds2

About CID 136811232

CID 136811232 (PubChem CID 136811232) has the molecular formula C8H15BNO2 and a molecular weight of 168.03 g/mol.

Molecular Properties

Compound NameCID 136811232
PubChem CID136811232
Molecular FormulaC8H15BNO2
Molecular Weight168.03 g/mol
Exact Mass168.12
IUPAC Name—
SMILESC/C=C\CC1CNCCO[B]O1
InChIInChI=1S/C8H15BNO2/c1-2-3-4-8-7-10-5-6-11-9-12-8/h2-3,8,10H,4-7H2,1H3/b3-2-
InChIKeyFAXDDAPCNXOXNR-IHWYPQMZSA-N
XLogP0.49
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.03
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 19777233
2-(morpholin-2-ylmethyl)morpholine
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Frequently Asked Questions

What is the IUPAC name of CID 136811232?
The IUPAC name of CID 136811232 (CID 136811232) is not available.
What is the SMILES notation for CID 136811232?
The canonical SMILES for CID 136811232 is C/C=C\CC1CNCCO[B]O1.
What is the InChIKey of CID 136811232?
The InChIKey is FAXDDAPCNXOXNR-IHWYPQMZSA-N. The full InChI is InChI=1S/C8H15BNO2/c1-2-3-4-8-7-10-5-6-11-9-12-8/h2-3,8,10H,4-7H2,1H3/b3-2-.
What are the key properties of CID 136811232?
CID 136811232 has a molecular weight of 168.03 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136811232 is sourced from PubChem (CID 136811232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).