2-[(2E)-2-(carboxymethylhydrazinylidene)-3-propylbenzimidazol-1-yl]-2-oxoacetic acid

C14H16N4O5 — CID 11141738

IUPAC2-[(2E)-2-(carboxymethylhydrazinylidene)-3-propylbenzimidazol-1-yl]-2-oxoacetic acid
SMILESCCCn1/c(=N\NCC(=O)O)n(C(=O)C(=O)O)c2ccccc21
InChIInChI=1S/C14H16N4O5/c1-2-7-17-9-5-3-4-6-10(9)18(12(21)13(22)23)14(17)16-15-8-11(19)20/h3-6,15H,2,7-8H2,1H3,(H,19,20)(H,22,23)/b16-14+
InChIKeyMDAQFJQSNWYZOE-JQIJEIRASA-N
MW320.31 g/mol
LogP0.07
Rot. Bonds5

About 2-[(2E)-2-(carboxymethylhydrazinylidene)-3-propylbenzimidazol-1-yl]-2-oxoacetic acid

2-[(2E)-2-(carboxymethylhydrazinylidene)-3-propylbenzimidazol-1-yl]-2-oxoacetic acid (PubChem CID 11141738) has the molecular formula C14H16N4O5 and a molecular weight of 320.31 g/mol. Its IUPAC name is 2-[(2E)-2-(carboxymethylhydrazinylidene)-3-propylbenzimidazol-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(2E)-2-(carboxymethylhydrazinylidene)-3-propylbenzimidazol-1-yl]-2-oxoacetic acid
PubChem CID11141738
Molecular FormulaC14H16N4O5
Molecular Weight320.31 g/mol
Exact Mass320.11
IUPAC Name2-[(2E)-2-(carboxymethylhydrazinylidene)-3-propylbenzimidazol-1-yl]-2-oxoacetic acid
SMILESCCCn1/c(=N\NCC(=O)O)n(C(=O)C(=O)O)c2ccccc21
InChIInChI=1S/C14H16N4O5/c1-2-7-17-9-5-3-4-6-10(9)18(12(21)13(22)23)14(17)16-15-8-11(19)20/h3-6,15H,2,7-8H2,1H3,(H,19,20)(H,22,23)/b16-14+
InChIKeyMDAQFJQSNWYZOE-JQIJEIRASA-N
XLogP0.07
TPSA125.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-(carboxymethylhydrazinylidene)-3-propylbenzimidazol-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[(2E)-2-(carboxymethylhydrazinylidene)-3-propylbenzimidazol-1-yl]-2-oxoacetic acid (CID 11141738) is 2-[(2E)-2-(carboxymethylhydrazinylidene)-3-propylbenzimidazol-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[(2E)-2-(carboxymethylhydrazinylidene)-3-propylbenzimidazol-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[(2E)-2-(carboxymethylhydrazinylidene)-3-propylbenzimidazol-1-yl]-2-oxoacetic acid is CCCn1/c(=N\NCC(=O)O)n(C(=O)C(=O)O)c2ccccc21.
What is the InChIKey of 2-[(2E)-2-(carboxymethylhydrazinylidene)-3-propylbenzimidazol-1-yl]-2-oxoacetic acid?
The InChIKey is MDAQFJQSNWYZOE-JQIJEIRASA-N. The full InChI is InChI=1S/C14H16N4O5/c1-2-7-17-9-5-3-4-6-10(9)18(12(21)13(22)23)14(17)16-15-8-11(19)20/h3-6,15H,2,7-8H2,1H3,(H,19,20)(H,22,23)/b16-14+.
What are the key properties of 2-[(2E)-2-(carboxymethylhydrazinylidene)-3-propylbenzimidazol-1-yl]-2-oxoacetic acid?
2-[(2E)-2-(carboxymethylhydrazinylidene)-3-propylbenzimidazol-1-yl]-2-oxoacetic acid has a molecular weight of 320.31 g/mol, XLogP of 0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-(carboxymethylhydrazinylidene)-3-propylbenzimidazol-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 11141738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).