4-(5-nitro-2-oxo-3H-benzimidazol-1-yl)butanoic acid

C11H11N3O5 — CID 23266454

IUPAC4-(5-nitro-2-oxo-3H-benzimidazol-1-yl)butanoic acid
SMILESO=C(O)CCCn1c(=O)[nH]c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C11H11N3O5/c15-10(16)2-1-5-13-9-4-3-7(14(18)19)6-8(9)12-11(13)17/h3-4,6H,1-2,5H2,(H,12,17)(H,15,16)
InChIKeyXIDALZFPFLDBLN-UHFFFAOYSA-N
MW265.22 g/mol
LogP1.10
Rot. Bonds5

About 4-(5-nitro-2-oxo-3H-benzimidazol-1-yl)butanoic acid

4-(5-nitro-2-oxo-3H-benzimidazol-1-yl)butanoic acid (PubChem CID 23266454) has the molecular formula C11H11N3O5 and a molecular weight of 265.22 g/mol. Its IUPAC name is 4-(5-nitro-2-oxo-3H-benzimidazol-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(5-nitro-2-oxo-3H-benzimidazol-1-yl)butanoic acid
PubChem CID23266454
Molecular FormulaC11H11N3O5
Molecular Weight265.22 g/mol
Exact Mass265.07
IUPAC Name4-(5-nitro-2-oxo-3H-benzimidazol-1-yl)butanoic acid
SMILESO=C(O)CCCn1c(=O)[nH]c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C11H11N3O5/c15-10(16)2-1-5-13-9-4-3-7(14(18)19)6-8(9)12-11(13)17/h3-4,6H,1-2,5H2,(H,12,17)(H,15,16)
InChIKeyXIDALZFPFLDBLN-UHFFFAOYSA-N
XLogP1.10
TPSA118.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.22
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-[2-(dimethylamino)ethyl]-6-nitro-1H-benzimidazol-2-one
CID 19811332
11-(3-nitrocarbazol-9-yl)undecanoic acid
CID 51056130
CID 70523740
CID 70523740
6-nitro-3-(oxetan-3-ylmethyl)-1H-benzimidazol-2-one
CID 167458392
3-(5,6-difluoro-2-oxo-3H-benzimidazol-1-yl)propanoic acid
CID 55230407
3-(3-aminopropyl)-6-nitro-1H-benzimidazole-2-thione
CID 56666495
4-[3-[(3-nitrophenyl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid
CID 57315869
6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid
CID 3089465
5-(5-nitroindol-1-yl)pentanoic acid
CID 21202644
4-(5-formyl-2-oxo-3H-benzimidazol-1-yl)butanamide
CID 175715142
4-(6-nitro-1H-benzimidazol-2-yl)butanoic acid
CID 1093223
3-butyl-6-nitro-1H-quinazoline-2,4-dione
CID 101422507

Frequently Asked Questions

What is the IUPAC name of 4-(5-nitro-2-oxo-3H-benzimidazol-1-yl)butanoic acid?
The IUPAC name of 4-(5-nitro-2-oxo-3H-benzimidazol-1-yl)butanoic acid (CID 23266454) is 4-(5-nitro-2-oxo-3H-benzimidazol-1-yl)butanoic acid.
What is the SMILES notation for 4-(5-nitro-2-oxo-3H-benzimidazol-1-yl)butanoic acid?
The canonical SMILES for 4-(5-nitro-2-oxo-3H-benzimidazol-1-yl)butanoic acid is O=C(O)CCCn1c(=O)[nH]c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 4-(5-nitro-2-oxo-3H-benzimidazol-1-yl)butanoic acid?
The InChIKey is XIDALZFPFLDBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O5/c15-10(16)2-1-5-13-9-4-3-7(14(18)19)6-8(9)12-11(13)17/h3-4,6H,1-2,5H2,(H,12,17)(H,15,16).
What are the key properties of 4-(5-nitro-2-oxo-3H-benzimidazol-1-yl)butanoic acid?
4-(5-nitro-2-oxo-3H-benzimidazol-1-yl)butanoic acid has a molecular weight of 265.22 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-nitro-2-oxo-3H-benzimidazol-1-yl)butanoic acid is sourced from PubChem (CID 23266454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).