CID 159472026

C10H22BClN2O3 — CID 159472026

IUPAC—
SMILESCC(=NO)C(C)=NO.Cl.[B]OC(CC)CCC
InChIInChI=1S/C6H13BO.C4H8N2O2.ClH/c1-3-5-6(4-2)8-7;1-3(5-7)4(2)6-8;/h6H,3-5H2,1-2H3;7-8H,1-2H3;1H
InChIKeyKMLUCPJQFXLNEG-UHFFFAOYSA-N
MW264.56 g/mol
LogP2.77
Rot. Bonds5

About CID 159472026

CID 159472026 (PubChem CID 159472026) has the molecular formula C10H22BClN2O3 and a molecular weight of 264.56 g/mol.

Molecular Properties

Compound NameCID 159472026
PubChem CID159472026
Molecular FormulaC10H22BClN2O3
Molecular Weight264.56 g/mol
Exact Mass264.14
IUPAC Name—
SMILESCC(=NO)C(C)=NO.Cl.[B]OC(CC)CCC
InChIInChI=1S/C6H13BO.C4H8N2O2.ClH/c1-3-5-6(4-2)8-7;1-3(5-7)4(2)6-8;/h6H,3-5H2,1-2H3;7-8H,1-2H3;1H
InChIKeyKMLUCPJQFXLNEG-UHFFFAOYSA-N
XLogP2.77
TPSA74.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.56
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159472026?
The IUPAC name of CID 159472026 (CID 159472026) is not available.
What is the SMILES notation for CID 159472026?
The canonical SMILES for CID 159472026 is CC(=NO)C(C)=NO.Cl.[B]OC(CC)CCC.
What is the InChIKey of CID 159472026?
The InChIKey is KMLUCPJQFXLNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BO.C4H8N2O2.ClH/c1-3-5-6(4-2)8-7;1-3(5-7)4(2)6-8;/h6H,3-5H2,1-2H3;7-8H,1-2H3;1H.
What are the key properties of CID 159472026?
CID 159472026 has a molecular weight of 264.56 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159472026 is sourced from PubChem (CID 159472026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).