CID 156642699

C9H8BN3O2 — CID 156642699

IUPAC—
SMILES[B]c1cnc2nc(C(=O)OCC)ccn12
InChIInChI=1S/C9H8BN3O2/c1-2-15-8(14)6-3-4-13-7(10)5-11-9(13)12-6/h3-5H,2H2,1H3
InChIKeyPPXIPWHLUGDWNT-UHFFFAOYSA-N
MW200.99 g/mol
LogP-0.30
Rot. Bonds2

About CID 156642699

CID 156642699 (PubChem CID 156642699) has the molecular formula C9H8BN3O2 and a molecular weight of 200.99 g/mol.

Molecular Properties

Compound NameCID 156642699
PubChem CID156642699
Molecular FormulaC9H8BN3O2
Molecular Weight200.99 g/mol
Exact Mass201.07
IUPAC Name—
SMILES[B]c1cnc2nc(C(=O)OCC)ccn12
InChIInChI=1S/C9H8BN3O2/c1-2-15-8(14)6-3-4-13-7(10)5-11-9(13)12-6/h3-5H,2H2,1H3
InChIKeyPPXIPWHLUGDWNT-UHFFFAOYSA-N
XLogP-0.30
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.99
LogP ≤ 5-0.30
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 156642698
CID 156642698
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 quinoxaline-2-carboxylate
CID 582701
CID 163395737
CID 163395737
ethyl 5-fluoropyridine-2-carboxylate
CID 10986675
ethyl 6-amino-5-hydroxypyridine-2-carboxylate
CID 126988656

Frequently Asked Questions

What is the IUPAC name of CID 156642699?
The IUPAC name of CID 156642699 (CID 156642699) is not available.
What is the SMILES notation for CID 156642699?
The canonical SMILES for CID 156642699 is [B]c1cnc2nc(C(=O)OCC)ccn12.
What is the InChIKey of CID 156642699?
The InChIKey is PPXIPWHLUGDWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BN3O2/c1-2-15-8(14)6-3-4-13-7(10)5-11-9(13)12-6/h3-5H,2H2,1H3.
What are the key properties of CID 156642699?
CID 156642699 has a molecular weight of 200.99 g/mol, XLogP of -0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156642699 is sourced from PubChem (CID 156642699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).