1-(1,4-dioxan-2-ylmethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid

C13H14N2O5 — CID 115541349

IUPAC1-(1,4-dioxan-2-ylmethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1[nH]c(=O)n2CC1COCCO1
InChIInChI=1S/C13H14N2O5/c16-12(17)9-2-1-3-10-11(9)14-13(18)15(10)6-8-7-19-4-5-20-8/h1-3,8H,4-7H2,(H,14,18)(H,16,17)
InChIKeyGHQBJNQRHNOCJH-UHFFFAOYSA-N
MW278.26 g/mol
LogP0.44
Rot. Bonds3

About 1-(1,4-dioxan-2-ylmethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid

1-(1,4-dioxan-2-ylmethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid (PubChem CID 115541349) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-ylmethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1,4-dioxan-2-ylmethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
PubChem CID115541349
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name1-(1,4-dioxan-2-ylmethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1[nH]c(=O)n2CC1COCCO1
InChIInChI=1S/C13H14N2O5/c16-12(17)9-2-1-3-10-11(9)14-13(18)15(10)6-8-7-19-4-5-20-8/h1-3,8H,4-7H2,(H,14,18)(H,16,17)
InChIKeyGHQBJNQRHNOCJH-UHFFFAOYSA-N
XLogP0.44
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-morpholin-4-ylethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541257
1-[(4-methylcyclohexyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541480
1-[(3-methylcyclopentyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 107413611
1-(2,2-dicyclopropylethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541544
1-(2-cyclohexylethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541346
1-(1,4-dioxan-2-ylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718225
1-[(4-bromophenyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541216
1-[2-[methyl(propan-2-yl)amino]ethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541462
2-oxo-1-(2-pyridin-4-ylethyl)-3H-benzimidazole-4-carboxylic acid
CID 115541342
1-[2-(ethylamino)-2-oxoethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 113331892
2,3-dioxo-1-(oxolan-3-yl)-4H-quinoxaline-5-carboxylic acid
CID 115541574
1-(4-hydroxycyclohexyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 104966720

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid?
The IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid (CID 115541349) is 1-(1,4-dioxan-2-ylmethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-(1,4-dioxan-2-ylmethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 1-(1,4-dioxan-2-ylmethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid is O=C(O)c1cccc2c1[nH]c(=O)n2CC1COCCO1.
What is the InChIKey of 1-(1,4-dioxan-2-ylmethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid?
The InChIKey is GHQBJNQRHNOCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c16-12(17)9-2-1-3-10-11(9)14-13(18)15(10)6-8-7-19-4-5-20-8/h1-3,8H,4-7H2,(H,14,18)(H,16,17).
What are the key properties of 1-(1,4-dioxan-2-ylmethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid?
1-(1,4-dioxan-2-ylmethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid has a molecular weight of 278.26 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-ylmethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115541349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).