2-[(2-methoxy-2-oxoethyl)amino]-3H-benzimidazole-5-carboxylic acid

C11H11N3O4 — CID 54123271

IUPAC2-[(2-methoxy-2-oxoethyl)amino]-3H-benzimidazole-5-carboxylic acid
SMILESCOC(=O)CNc1nc2ccc(C(=O)O)cc2[nH]1
InChIInChI=1S/C11H11N3O4/c1-18-9(15)5-12-11-13-7-3-2-6(10(16)17)4-8(7)14-11/h2-4H,5H2,1H3,(H,16,17)(H2,12,13,14)
InChIKeyNPEXESXNCQGOKN-UHFFFAOYSA-N
MW249.23 g/mol
LogP0.85
Rot. Bonds4

About 2-[(2-methoxy-2-oxoethyl)amino]-3H-benzimidazole-5-carboxylic acid

2-[(2-methoxy-2-oxoethyl)amino]-3H-benzimidazole-5-carboxylic acid (PubChem CID 54123271) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 2-[(2-methoxy-2-oxoethyl)amino]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methoxy-2-oxoethyl)amino]-3H-benzimidazole-5-carboxylic acid
PubChem CID54123271
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name2-[(2-methoxy-2-oxoethyl)amino]-3H-benzimidazole-5-carboxylic acid
SMILESCOC(=O)CNc1nc2ccc(C(=O)O)cc2[nH]1
InChIInChI=1S/C11H11N3O4/c1-18-9(15)5-12-11-13-7-3-2-6(10(16)17)4-8(7)14-11/h2-4H,5H2,1H3,(H,16,17)(H2,12,13,14)
InChIKeyNPEXESXNCQGOKN-UHFFFAOYSA-N
XLogP0.85
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(6-methoxy-1H-benzimidazol-2-yl)amino]acetate
CID 82562607
2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylic acid
CID 13043986
2-(2-acetamidoethylamino)-3H-benzimidazole-5-carboxylic acid
CID 82563089
2-(3-methoxy-3-oxopropyl)-3H-benzimidazole-5-carboxylic acid
CID 18740804
2-[(6-methoxy-1H-benzimidazol-2-yl)amino]acetic acid
CID 82562608
2-[(3,5-dichlorophenyl)methylamino]-3H-benzimidazole-5-carboxylic acid
CID 82564583
2-(4-tert-butylanilino)-3H-benzimidazole-5-carboxylic acid
CID 82563058
ethyl 2-[(6-methyl-1H-benzimidazol-2-yl)amino]acetate
CID 82562533
2-[(2-fluorophenyl)methylamino]-3H-benzimidazole-5-carboxylic acid
CID 82563097
2-[5-carboxy-2-(methylamino)anilino]-3H-benzimidazole-5-carboxylic acid
CID 71243108
2-(3,3-dimethylbutyl)-3H-benzimidazole-5-carboxylic acid
CID 11288070
2-(2-hydroxy-2-methylpropyl)-3H-benzimidazole-5-carboxylic acid
CID 165456701

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-2-oxoethyl)amino]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[(2-methoxy-2-oxoethyl)amino]-3H-benzimidazole-5-carboxylic acid (CID 54123271) is 2-[(2-methoxy-2-oxoethyl)amino]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2-methoxy-2-oxoethyl)amino]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[(2-methoxy-2-oxoethyl)amino]-3H-benzimidazole-5-carboxylic acid is COC(=O)CNc1nc2ccc(C(=O)O)cc2[nH]1.
What is the InChIKey of 2-[(2-methoxy-2-oxoethyl)amino]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is NPEXESXNCQGOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c1-18-9(15)5-12-11-13-7-3-2-6(10(16)17)4-8(7)14-11/h2-4H,5H2,1H3,(H,16,17)(H2,12,13,14).
What are the key properties of 2-[(2-methoxy-2-oxoethyl)amino]-3H-benzimidazole-5-carboxylic acid?
2-[(2-methoxy-2-oxoethyl)amino]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 249.23 g/mol, XLogP of 0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-2-oxoethyl)amino]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 54123271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).