pentyl 2-oxobenzimidazole-5-carboxylate

C13H14N2O3 — CID 141082669

IUPACpentyl 2-oxobenzimidazole-5-carboxylate
SMILESCCCCCOC(=O)c1ccc2c(c1)=NC(=O)N=2
InChIInChI=1S/C13H14N2O3/c1-2-3-4-7-18-12(16)9-5-6-10-11(8-9)15-13(17)14-10/h5-6,8H,2-4,7H2,1H3
InChIKeyBOPBSOOEPXMUFC-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.41
Rot. Bonds5

About pentyl 2-oxobenzimidazole-5-carboxylate

pentyl 2-oxobenzimidazole-5-carboxylate (PubChem CID 141082669) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is pentyl 2-oxobenzimidazole-5-carboxylate.

Molecular Properties

Compound Namepentyl 2-oxobenzimidazole-5-carboxylate
PubChem CID141082669
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Namepentyl 2-oxobenzimidazole-5-carboxylate
SMILESCCCCCOC(=O)c1ccc2c(c1)=NC(=O)N=2
InChIInChI=1S/C13H14N2O3/c1-2-3-4-7-18-12(16)9-5-6-10-11(8-9)15-13(17)14-10/h5-6,8H,2-4,7H2,1H3
InChIKeyBOPBSOOEPXMUFC-UHFFFAOYSA-N
XLogP1.41
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-carboxylate
CID 155547061
Methyl 2-oxoindole-6-carboxylate
CID 53400341
Ethyl 5-fluoro-2-oxo-6-propan-2-ylbenzimidazole-4-carboxylate
CID 67053982
Methyl spiro[benzimidazole-2,1'-cyclohexane]-5-carboxylate
CID 20537674
Methyl 2-oxoindole-5-carboxylate
CID 46739851
Methyl 2-oxobenzimidazole-4-carboxylate
CID 53852123
Ethyl 3-(2-oxobenzimidazol-4-yl)but-2-enoate
CID 53926214
Ethyl 2-oxo-5-propan-2-ylbenzimidazole-4-carboxylate
CID 66979051
ethyl (Z)-3-(2-oxobenzimidazol-4-yl)but-2-enoate
CID 68139336
Methyl 2-oxobenzimidazole-5-carboxylate
CID 68557267
Prop-2-enyl 4-methyliminocyclohexa-1,5-diene-1-carboxylate
CID 70456587
Ethyl 2-oxobenzimidazole-5-carboxylate
CID 124517733

Frequently Asked Questions

What is the IUPAC name of pentyl 2-oxobenzimidazole-5-carboxylate?
The IUPAC name of pentyl 2-oxobenzimidazole-5-carboxylate (CID 141082669) is pentyl 2-oxobenzimidazole-5-carboxylate.
What is the SMILES notation for pentyl 2-oxobenzimidazole-5-carboxylate?
The canonical SMILES for pentyl 2-oxobenzimidazole-5-carboxylate is CCCCCOC(=O)c1ccc2c(c1)=NC(=O)N=2.
What is the InChIKey of pentyl 2-oxobenzimidazole-5-carboxylate?
The InChIKey is BOPBSOOEPXMUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-2-3-4-7-18-12(16)9-5-6-10-11(8-9)15-13(17)14-10/h5-6,8H,2-4,7H2,1H3.
What are the key properties of pentyl 2-oxobenzimidazole-5-carboxylate?
pentyl 2-oxobenzimidazole-5-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-oxobenzimidazole-5-carboxylate is sourced from PubChem (CID 141082669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).