CID 156642698

C11H14BN3O2 — CID 156642698

IUPAC—
SMILESCC.[B]c1cnc2nc(C(=O)OCC)ccn12
InChIInChI=1S/C9H8BN3O2.C2H6/c1-2-15-8(14)6-3-4-13-7(10)5-11-9(13)12-6;1-2/h3-5H,2H2,1H3;1-2H3
InChIKeyLETHFUHFSZJSGL-UHFFFAOYSA-N
MW231.06 g/mol
LogP0.73
Rot. Bonds2

About CID 156642698

CID 156642698 (PubChem CID 156642698) has the molecular formula C11H14BN3O2 and a molecular weight of 231.06 g/mol.

Molecular Properties

Compound NameCID 156642698
PubChem CID156642698
Molecular FormulaC11H14BN3O2
Molecular Weight231.06 g/mol
Exact Mass231.12
IUPAC Name—
SMILESCC.[B]c1cnc2nc(C(=O)OCC)ccn12
InChIInChI=1S/C9H8BN3O2.C2H6/c1-2-15-8(14)6-3-4-13-7(10)5-11-9(13)12-6;1-2/h3-5H,2H2,1H3;1-2H3
InChIKeyLETHFUHFSZJSGL-UHFFFAOYSA-N
XLogP0.73
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.06
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 156642699
CID 156642699
ethyl imidazo[1,2-a]pyrimidine-7-carboxylate
CID 51358225
ethyl 5-phenylimidazo[1,2-a]pyrimidine-2-carboxylate
CID 103200747
ethyl 1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylate
CID 103200745
ethyl 3-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 58628329
ethyl 5-oxo-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylate
CID 103200797
ethyl 6-amino-5-chloropyridine-2-carboxylate
CID 138112595
ethyl 5-(5-methylthiophen-2-yl)imidazo[1,2-a]pyrimidine-2-carboxylate
CID 103200760
ethyl 6-(2-aminopropoxy)pyridine-2-carboxylate
CID 155937838
ethyl quinoxaline-2-carboxylate
CID 582701
CID 163395737
CID 163395737
ethyl 5-fluoropyridine-2-carboxylate
CID 10986675

Frequently Asked Questions

What is the IUPAC name of CID 156642698?
The IUPAC name of CID 156642698 (CID 156642698) is not available.
What is the SMILES notation for CID 156642698?
The canonical SMILES for CID 156642698 is CC.[B]c1cnc2nc(C(=O)OCC)ccn12.
What is the InChIKey of CID 156642698?
The InChIKey is LETHFUHFSZJSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BN3O2.C2H6/c1-2-15-8(14)6-3-4-13-7(10)5-11-9(13)12-6;1-2/h3-5H,2H2,1H3;1-2H3.
What are the key properties of CID 156642698?
CID 156642698 has a molecular weight of 231.06 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156642698 is sourced from PubChem (CID 156642698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).