1,3-diethyl-6-methoxycarbonyl-2-oxobenzimidazole-5-carboxylic acid

C14H16N2O5 — CID 139906989

IUPAC1,3-diethyl-6-methoxycarbonyl-2-oxobenzimidazole-5-carboxylic acid
SMILESCCn1c(=O)n(CC)c2cc(C(=O)OC)c(C(=O)O)cc21
InChIInChI=1S/C14H16N2O5/c1-4-15-10-6-8(12(17)18)9(13(19)21-3)7-11(10)16(5-2)14(15)20/h6-7H,4-5H2,1-3H3,(H,17,18)
InChIKeyBGJJDDDFPYIMAX-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.33
Rot. Bonds4

About 1,3-diethyl-6-methoxycarbonyl-2-oxobenzimidazole-5-carboxylic acid

1,3-diethyl-6-methoxycarbonyl-2-oxobenzimidazole-5-carboxylic acid (PubChem CID 139906989) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 1,3-diethyl-6-methoxycarbonyl-2-oxobenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1,3-diethyl-6-methoxycarbonyl-2-oxobenzimidazole-5-carboxylic acid
PubChem CID139906989
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name1,3-diethyl-6-methoxycarbonyl-2-oxobenzimidazole-5-carboxylic acid
SMILESCCn1c(=O)n(CC)c2cc(C(=O)OC)c(C(=O)O)cc21
InChIInChI=1S/C14H16N2O5/c1-4-15-10-6-8(12(17)18)9(13(19)21-3)7-11(10)16(5-2)14(15)20/h6-7H,4-5H2,1-3H3,(H,17,18)
InChIKeyBGJJDDDFPYIMAX-UHFFFAOYSA-N
XLogP1.33
TPSA90.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-6-methoxycarbonyl-2-oxobenzimidazole-5-carboxylic acid?
The IUPAC name of 1,3-diethyl-6-methoxycarbonyl-2-oxobenzimidazole-5-carboxylic acid (CID 139906989) is 1,3-diethyl-6-methoxycarbonyl-2-oxobenzimidazole-5-carboxylic acid.
What is the SMILES notation for 1,3-diethyl-6-methoxycarbonyl-2-oxobenzimidazole-5-carboxylic acid?
The canonical SMILES for 1,3-diethyl-6-methoxycarbonyl-2-oxobenzimidazole-5-carboxylic acid is CCn1c(=O)n(CC)c2cc(C(=O)OC)c(C(=O)O)cc21.
What is the InChIKey of 1,3-diethyl-6-methoxycarbonyl-2-oxobenzimidazole-5-carboxylic acid?
The InChIKey is BGJJDDDFPYIMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-4-15-10-6-8(12(17)18)9(13(19)21-3)7-11(10)16(5-2)14(15)20/h6-7H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 1,3-diethyl-6-methoxycarbonyl-2-oxobenzimidazole-5-carboxylic acid?
1,3-diethyl-6-methoxycarbonyl-2-oxobenzimidazole-5-carboxylic acid has a molecular weight of 292.29 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-6-methoxycarbonyl-2-oxobenzimidazole-5-carboxylic acid is sourced from PubChem (CID 139906989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).