2-[3-(carboxymethyl)-5-nitro-2-oxobenzimidazol-1-yl]acetic acid

C11H9N3O7 — CID 50874383

IUPAC2-[3-(carboxymethyl)-5-nitro-2-oxobenzimidazol-1-yl]acetic acid
SMILESO=C(O)Cn1c(=O)n(CC(=O)O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C11H9N3O7/c15-9(16)4-12-7-2-1-6(14(20)21)3-8(7)13(11(12)19)5-10(17)18/h1-3H,4-5H2,(H,15,16)(H,17,18)
InChIKeyAJUSMRYTHIQQKT-UHFFFAOYSA-N
MW295.21 g/mol
LogP-0.12
Rot. Bonds5

About 2-[3-(carboxymethyl)-5-nitro-2-oxobenzimidazol-1-yl]acetic acid

2-[3-(carboxymethyl)-5-nitro-2-oxobenzimidazol-1-yl]acetic acid (PubChem CID 50874383) has the molecular formula C11H9N3O7 and a molecular weight of 295.21 g/mol. Its IUPAC name is 2-[3-(carboxymethyl)-5-nitro-2-oxobenzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(carboxymethyl)-5-nitro-2-oxobenzimidazol-1-yl]acetic acid
PubChem CID50874383
Molecular FormulaC11H9N3O7
Molecular Weight295.21 g/mol
Exact Mass295.04
IUPAC Name2-[3-(carboxymethyl)-5-nitro-2-oxobenzimidazol-1-yl]acetic acid
SMILESO=C(O)Cn1c(=O)n(CC(=O)O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C11H9N3O7/c15-9(16)4-12-7-2-1-6(14(20)21)3-8(7)13(11(12)19)5-10(17)18/h1-3H,4-5H2,(H,15,16)(H,17,18)
InChIKeyAJUSMRYTHIQQKT-UHFFFAOYSA-N
XLogP-0.12
TPSA144.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.21
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 139085747
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CID 23932157
2-(2-benzylsulfanyl-5-nitrobenzimidazol-1-yl)acetic acid
CID 11653075
1,3-bis[(dimethylamino)methyl]-5-nitrobenzimidazole-2-thione
CID 3027348
N-(2-amino-2-oxoethyl)-N-[4-(diethylamino)phenyl]-2-[3-(3,3-dimethyl-2-oxobutyl)-5-nitro-2-oxobenzimidazol-1-yl]acetamide
CID 70179102
1-(2-hydroxyethyl)-5-nitroindole-2-carboxylic acid
CID 70281391
3-acetyl-1-methyl-5-nitrobenzimidazol-2-one
CID 802576
4-(5-nitro-2-oxo-3H-benzimidazol-1-yl)butanoic acid
CID 23266454
acetic acid;2-[2-methyl-3-(3-nitrophenyl)indol-1-yl]acetic acid
CID 70182591
4-[3-[(3-nitrophenyl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid
CID 57315869
5-nitro-3-(2-oxobutyl)-1,3-benzoxazol-2-one
CID 62040396
2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid
CID 2476040

Frequently Asked Questions

What is the IUPAC name of 2-[3-(carboxymethyl)-5-nitro-2-oxobenzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[3-(carboxymethyl)-5-nitro-2-oxobenzimidazol-1-yl]acetic acid (CID 50874383) is 2-[3-(carboxymethyl)-5-nitro-2-oxobenzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(carboxymethyl)-5-nitro-2-oxobenzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(carboxymethyl)-5-nitro-2-oxobenzimidazol-1-yl]acetic acid is O=C(O)Cn1c(=O)n(CC(=O)O)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-[3-(carboxymethyl)-5-nitro-2-oxobenzimidazol-1-yl]acetic acid?
The InChIKey is AJUSMRYTHIQQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O7/c15-9(16)4-12-7-2-1-6(14(20)21)3-8(7)13(11(12)19)5-10(17)18/h1-3H,4-5H2,(H,15,16)(H,17,18).
What are the key properties of 2-[3-(carboxymethyl)-5-nitro-2-oxobenzimidazol-1-yl]acetic acid?
2-[3-(carboxymethyl)-5-nitro-2-oxobenzimidazol-1-yl]acetic acid has a molecular weight of 295.21 g/mol, XLogP of -0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(carboxymethyl)-5-nitro-2-oxobenzimidazol-1-yl]acetic acid is sourced from PubChem (CID 50874383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).