CID 68598978

C7H18BClNO3 — CID 68598978

IUPAC—
SMILESCCCN1CCOCC1.Cl.O[B]O
InChIInChI=1S/C7H15NO.BH2O2.ClH/c1-2-3-8-4-6-9-7-5-8;2-1-3;/h2-7H2,1H3;2-3H;1H
InChIKeyKPKUVJVQQOYXMA-UHFFFAOYSA-N
MW210.49 g/mol
LogP-0.34
Rot. Bonds2

About CID 68598978

CID 68598978 (PubChem CID 68598978) has the molecular formula C7H18BClNO3 and a molecular weight of 210.49 g/mol.

Molecular Properties

Compound NameCID 68598978
PubChem CID68598978
Molecular FormulaC7H18BClNO3
Molecular Weight210.49 g/mol
Exact Mass210.11
IUPAC Name—
SMILESCCCN1CCOCC1.Cl.O[B]O
InChIInChI=1S/C7H15NO.BH2O2.ClH/c1-2-3-8-4-6-9-7-5-8;2-1-3;/h2-7H2,1H3;2-3H;1H
InChIKeyKPKUVJVQQOYXMA-UHFFFAOYSA-N
XLogP-0.34
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.49
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 68598978?
The IUPAC name of CID 68598978 (CID 68598978) is not available.
What is the SMILES notation for CID 68598978?
The canonical SMILES for CID 68598978 is CCCN1CCOCC1.Cl.O[B]O.
What is the InChIKey of CID 68598978?
The InChIKey is KPKUVJVQQOYXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO.BH2O2.ClH/c1-2-3-8-4-6-9-7-5-8;2-1-3;/h2-7H2,1H3;2-3H;1H.
What are the key properties of CID 68598978?
CID 68598978 has a molecular weight of 210.49 g/mol, XLogP of -0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68598978 is sourced from PubChem (CID 68598978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).