CID 177047247

C7H9BN2O2 — CID 177047247

IUPAC—
SMILES[B]c1nc(C(=O)OCC)c(C)[nH]1
InChIInChI=1S/C7H9BN2O2/c1-3-12-6(11)5-4(2)9-7(8)10-5/h3H2,1-2H3,(H,9,10)
InChIKeyAOPZFTWRKPYIHA-UHFFFAOYSA-N
MW163.97 g/mol
LogP-0.31
Rot. Bonds2

About CID 177047247

CID 177047247 (PubChem CID 177047247) has the molecular formula C7H9BN2O2 and a molecular weight of 163.97 g/mol.

Molecular Properties

Compound NameCID 177047247
PubChem CID177047247
Molecular FormulaC7H9BN2O2
Molecular Weight163.97 g/mol
Exact Mass164.08
IUPAC Name—
SMILES[B]c1nc(C(=O)OCC)c(C)[nH]1
InChIInChI=1S/C7H9BN2O2/c1-3-12-6(11)5-4(2)9-7(8)10-5/h3H2,1-2H3,(H,9,10)
InChIKeyAOPZFTWRKPYIHA-UHFFFAOYSA-N
XLogP-0.31
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.97
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-methyl-2-methylsulfonyl-1H-imidazole-4-carboxylate
CID 69175733
ethyl 2-cyano-5-methyl-1H-imidazole-4-carboxylate
CID 45120938
ethyl 2,5-dimethyl-1H-imidazole-4-carboxylate;thionyl dichloride
CID 129032483
ethyl 2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445087
diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198
ethyl 2-(4-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445125
ethyl 2-methyl-6-oxo-1H-pyrazine-3-carboxylate
CID 130116351
ethyl 5-hydroxy-2-methyl-6-oxo-1H-pyrimidine-4-carboxylate
CID 136655437
ethyl 2-(2,4-difluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 62227384
ethyl 5-methyl-2-naphthalen-1-yl-1H-imidazole-4-carboxylate
CID 53404405
ethyl 2-(2-chlorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445075
ethyl 5-methyl-2-thiophen-2-yl-1H-imidazole-4-carboxylate
CID 70858476

Frequently Asked Questions

What is the IUPAC name of CID 177047247?
The IUPAC name of CID 177047247 (CID 177047247) is not available.
What is the SMILES notation for CID 177047247?
The canonical SMILES for CID 177047247 is [B]c1nc(C(=O)OCC)c(C)[nH]1.
What is the InChIKey of CID 177047247?
The InChIKey is AOPZFTWRKPYIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BN2O2/c1-3-12-6(11)5-4(2)9-7(8)10-5/h3H2,1-2H3,(H,9,10).
What are the key properties of CID 177047247?
CID 177047247 has a molecular weight of 163.97 g/mol, XLogP of -0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177047247 is sourced from PubChem (CID 177047247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).