CID 88893252

C12H11BN2O2 — CID 88893252

IUPAC—
SMILES[B]c1cccc(-n2cnc(C(=O)OCC)c2)c1
InChIInChI=1S/C12H11BN2O2/c1-2-17-12(16)11-7-15(8-14-11)10-5-3-4-9(13)6-10/h3-8H,2H2,1H3
InChIKeyZSOUBAUSKBRQEH-UHFFFAOYSA-N
MW226.04 g/mol
LogP0.84
Rot. Bonds3

About CID 88893252

CID 88893252 (PubChem CID 88893252) has the molecular formula C12H11BN2O2 and a molecular weight of 226.04 g/mol.

Molecular Properties

Compound NameCID 88893252
PubChem CID88893252
Molecular FormulaC12H11BN2O2
Molecular Weight226.04 g/mol
Exact Mass226.09
IUPAC Name—
SMILES[B]c1cccc(-n2cnc(C(=O)OCC)c2)c1
InChIInChI=1S/C12H11BN2O2/c1-2-17-12(16)11-7-15(8-14-11)10-5-3-4-9(13)6-10/h3-8H,2H2,1H3
InChIKeyZSOUBAUSKBRQEH-UHFFFAOYSA-N
XLogP0.84
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.04
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(3-fluoro-4-methylphenyl)imidazole-4-carboxylate
CID 114203638
ethyl 1-(4-bromo-3-fluorophenyl)imidazole-4-carboxylate
CID 114203737
ethyl 1-(4-methoxycarbonylphenyl)imidazole-4-carboxylate
CID 11953753
ethyl 1-(2,4,6-trimethylphenyl)imidazole-4-carboxylate
CID 114203645
ethyl 1-(2-fluorophenyl)imidazole-4-carboxylate
CID 154325147
ethyl 1-(2-cyano-3-methylphenyl)imidazole-4-carboxylate
CID 114203796
ethyl 1-(1-propan-2-ylpyrazol-4-yl)imidazole-4-carboxylate
CID 114203723
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
ethyl 1-[1-(2-methoxyethyl)pyrazol-4-yl]imidazole-4-carboxylate
CID 114203701
ethyl 1-(3,5-dichloro-2-pyridinyl)imidazole-4-carboxylate
CID 15069644
ethyl 5-amino-1-phenylpyrazole-3-carboxylate
CID 23630921
ethyl 1-(5-bromo-2-cyanophenyl)imidazole-4-carboxylate
CID 114203807

Frequently Asked Questions

What is the IUPAC name of CID 88893252?
The IUPAC name of CID 88893252 (CID 88893252) is not available.
What is the SMILES notation for CID 88893252?
The canonical SMILES for CID 88893252 is [B]c1cccc(-n2cnc(C(=O)OCC)c2)c1.
What is the InChIKey of CID 88893252?
The InChIKey is ZSOUBAUSKBRQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BN2O2/c1-2-17-12(16)11-7-15(8-14-11)10-5-3-4-9(13)6-10/h3-8H,2H2,1H3.
What are the key properties of CID 88893252?
CID 88893252 has a molecular weight of 226.04 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88893252 is sourced from PubChem (CID 88893252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).