ethyl 7-acetyloxy-2,3-dimethylbenzimidazole-5-carboxylate

C14H16N2O4 — CID 121004665

IUPACethyl 7-acetyloxy-2,3-dimethylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1cc(OC(C)=O)c2nc(C)n(C)c2c1
InChIInChI=1S/C14H16N2O4/c1-5-19-14(18)10-6-11-13(15-8(2)16(11)4)12(7-10)20-9(3)17/h6-7H,5H2,1-4H3
InChIKeyKAQXUNVMEUQPDH-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.98
Rot. Bonds3

About ethyl 7-acetyloxy-2,3-dimethylbenzimidazole-5-carboxylate

ethyl 7-acetyloxy-2,3-dimethylbenzimidazole-5-carboxylate (PubChem CID 121004665) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is ethyl 7-acetyloxy-2,3-dimethylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-acetyloxy-2,3-dimethylbenzimidazole-5-carboxylate
PubChem CID121004665
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Nameethyl 7-acetyloxy-2,3-dimethylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1cc(OC(C)=O)c2nc(C)n(C)c2c1
InChIInChI=1S/C14H16N2O4/c1-5-19-14(18)10-6-11-13(15-8(2)16(11)4)12(7-10)20-9(3)17/h6-7H,5H2,1-4H3
InChIKeyKAQXUNVMEUQPDH-UHFFFAOYSA-N
XLogP1.98
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-acetyloxy-2,3-dimethylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 7-acetyloxy-2,3-dimethylbenzimidazole-5-carboxylate (CID 121004665) is ethyl 7-acetyloxy-2,3-dimethylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 7-acetyloxy-2,3-dimethylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 7-acetyloxy-2,3-dimethylbenzimidazole-5-carboxylate is CCOC(=O)c1cc(OC(C)=O)c2nc(C)n(C)c2c1.
What is the InChIKey of ethyl 7-acetyloxy-2,3-dimethylbenzimidazole-5-carboxylate?
The InChIKey is KAQXUNVMEUQPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-5-19-14(18)10-6-11-13(15-8(2)16(11)4)12(7-10)20-9(3)17/h6-7H,5H2,1-4H3.
What are the key properties of ethyl 7-acetyloxy-2,3-dimethylbenzimidazole-5-carboxylate?
ethyl 7-acetyloxy-2,3-dimethylbenzimidazole-5-carboxylate has a molecular weight of 276.29 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-acetyloxy-2,3-dimethylbenzimidazole-5-carboxylate is sourced from PubChem (CID 121004665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).