5-butanoyl-1,6-dimethylbenzimidazole-2-carboxylate

C14H15N2O3- — CID 86737105

IUPAC5-butanoyl-1,6-dimethylbenzimidazole-2-carboxylate
SMILESCCCC(=O)c1cc2nc(C(=O)[O-])n(C)c2cc1C
InChIInChI=1S/C14H16N2O3/c1-4-5-12(17)9-7-10-11(6-8(9)2)16(3)13(15-10)14(18)19/h6-7H,4-5H2,1-3H3,(H,18,19)/p-1
InChIKeyIMSLKRAVPGHJON-UHFFFAOYSA-M
MW259.28 g/mol
LogP1.23
Rot. Bonds4

About 5-butanoyl-1,6-dimethylbenzimidazole-2-carboxylate

5-butanoyl-1,6-dimethylbenzimidazole-2-carboxylate (PubChem CID 86737105) has the molecular formula C14H15N2O3- and a molecular weight of 259.28 g/mol. Its IUPAC name is 5-butanoyl-1,6-dimethylbenzimidazole-2-carboxylate.

Molecular Properties

Compound Name5-butanoyl-1,6-dimethylbenzimidazole-2-carboxylate
PubChem CID86737105
Molecular FormulaC14H15N2O3-
Molecular Weight259.28 g/mol
Exact Mass259.11
IUPAC Name5-butanoyl-1,6-dimethylbenzimidazole-2-carboxylate
SMILESCCCC(=O)c1cc2nc(C(=O)[O-])n(C)c2cc1C
InChIInChI=1S/C14H16N2O3/c1-4-5-12(17)9-7-10-11(6-8(9)2)16(3)13(15-10)14(18)19/h6-7H,4-5H2,1-3H3,(H,18,19)/p-1
InChIKeyIMSLKRAVPGHJON-UHFFFAOYSA-M
XLogP1.23
TPSA75.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-butanoyl-1,6-dimethylbenzimidazole-2-carboxylate?
The IUPAC name of 5-butanoyl-1,6-dimethylbenzimidazole-2-carboxylate (CID 86737105) is 5-butanoyl-1,6-dimethylbenzimidazole-2-carboxylate.
What is the SMILES notation for 5-butanoyl-1,6-dimethylbenzimidazole-2-carboxylate?
The canonical SMILES for 5-butanoyl-1,6-dimethylbenzimidazole-2-carboxylate is CCCC(=O)c1cc2nc(C(=O)[O-])n(C)c2cc1C.
What is the InChIKey of 5-butanoyl-1,6-dimethylbenzimidazole-2-carboxylate?
The InChIKey is IMSLKRAVPGHJON-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16N2O3/c1-4-5-12(17)9-7-10-11(6-8(9)2)16(3)13(15-10)14(18)19/h6-7H,4-5H2,1-3H3,(H,18,19)/p-1.
What are the key properties of 5-butanoyl-1,6-dimethylbenzimidazole-2-carboxylate?
5-butanoyl-1,6-dimethylbenzimidazole-2-carboxylate has a molecular weight of 259.28 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butanoyl-1,6-dimethylbenzimidazole-2-carboxylate is sourced from PubChem (CID 86737105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).