1-[2-(ethylamino)-2-oxoethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid

C12H13N3O4 — CID 113331892

IUPAC1-[2-(ethylamino)-2-oxoethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
SMILESCCNC(=O)Cn1c(=O)[nH]c2c(C(=O)O)cccc21
InChIInChI=1S/C12H13N3O4/c1-2-13-9(16)6-15-8-5-3-4-7(11(17)18)10(8)14-12(15)19/h3-5H,2,6H2,1H3,(H,13,16)(H,14,19)(H,17,18)
InChIKeyCMESHGYLXDDJOY-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.16
Rot. Bonds4

About 1-[2-(ethylamino)-2-oxoethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid

1-[2-(ethylamino)-2-oxoethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid (PubChem CID 113331892) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 1-[2-(ethylamino)-2-oxoethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(ethylamino)-2-oxoethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
PubChem CID113331892
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name1-[2-(ethylamino)-2-oxoethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
SMILESCCNC(=O)Cn1c(=O)[nH]c2c(C(=O)O)cccc21
InChIInChI=1S/C12H13N3O4/c1-2-13-9(16)6-15-8-5-3-4-7(11(17)18)10(8)14-12(15)19/h3-5H,2,6H2,1H3,(H,13,16)(H,14,19)(H,17,18)
InChIKeyCMESHGYLXDDJOY-UHFFFAOYSA-N
XLogP0.16
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-oxo-1-pentan-3-yl-3H-benzimidazole-4-carboxylic acid
CID 113331878
1-(3-methoxy-2-methylpropyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541438
2-oxo-1-(2-propan-2-yloxyethyl)-3H-benzimidazole-4-carboxylic acid
CID 113450353
1-[(4-bromophenyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541216
1-(2,2-dicyclopropylethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541544
1-[2-[methyl(propan-2-yl)amino]ethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541462
1-[(4-methylcyclohexyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541480
2-cyclopropyl-1-[2-(ethylamino)-2-oxoethyl]benzimidazole-4-carboxylic acid
CID 115543126
2-oxo-1-(2-pyridin-4-ylethyl)-3H-benzimidazole-4-carboxylic acid
CID 115541342
1-(2-morpholin-4-ylethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541257
2-oxo-1-(pyridin-2-ylmethyl)-3H-benzimidazole-4-carboxylic acid
CID 115541256
1-[(3-methylcyclopentyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 107413611

Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethylamino)-2-oxoethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid?
The IUPAC name of 1-[2-(ethylamino)-2-oxoethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid (CID 113331892) is 1-[2-(ethylamino)-2-oxoethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(ethylamino)-2-oxoethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(ethylamino)-2-oxoethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid is CCNC(=O)Cn1c(=O)[nH]c2c(C(=O)O)cccc21.
What is the InChIKey of 1-[2-(ethylamino)-2-oxoethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid?
The InChIKey is CMESHGYLXDDJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-2-13-9(16)6-15-8-5-3-4-7(11(17)18)10(8)14-12(15)19/h3-5H,2,6H2,1H3,(H,13,16)(H,14,19)(H,17,18).
What are the key properties of 1-[2-(ethylamino)-2-oxoethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid?
1-[2-(ethylamino)-2-oxoethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid has a molecular weight of 263.25 g/mol, XLogP of 0.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethylamino)-2-oxoethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 113331892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).