4-[3-[(3-nitrophenyl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid

C18H17N3O5 — CID 57315869

IUPAC4-[3-[(3-nitrophenyl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1c(=O)n(Cc2cccc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C18H17N3O5/c22-17(23)9-4-10-19-15-7-1-2-8-16(15)20(18(19)24)12-13-5-3-6-14(11-13)21(25)26/h1-3,5-8,11H,4,9-10,12H2,(H,22,23)
InChIKeyDLFFPEVZKXGUDQ-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.62
Rot. Bonds7

About 4-[3-[(3-nitrophenyl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid

4-[3-[(3-nitrophenyl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid (PubChem CID 57315869) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is 4-[3-[(3-nitrophenyl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-[(3-nitrophenyl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid
PubChem CID57315869
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name4-[3-[(3-nitrophenyl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1c(=O)n(Cc2cccc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C18H17N3O5/c22-17(23)9-4-10-19-15-7-1-2-8-16(15)20(18(19)24)12-13-5-3-6-14(11-13)21(25)26/h1-3,5-8,11H,4,9-10,12H2,(H,22,23)
InChIKeyDLFFPEVZKXGUDQ-UHFFFAOYSA-N
XLogP2.62
TPSA107.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[3-[(3-nitrophenyl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butyl-4-[1-[(3-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide
CID 46247613
1-[(3-nitrophenyl)methyl]pyrrole-2,5-diol
CID 90709675
8-(3-nitrophenyl)octanoic acid
CID 57120738
4-(5-nitro-2-oxo-3H-benzimidazol-1-yl)butanoic acid
CID 23266454
11-(3-nitrocarbazol-9-yl)undecanoic acid
CID 51056130
3-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-1-yl]propanoic acid
CID 18467708
2-methyl-1-[(3-nitrophenyl)methyl]-5-phenylpyrrole-3-carboxylic acid
CID 18522188
3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-(3-nitrophenyl)propanamide
CID 25299229
N-[(2-chlorophenyl)methyl]-6-[1-[(3-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 46246501
1-[(3-nitrophenyl)methyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione
CID 16952061
N-[(4-methylphenyl)methyl]-4-[[1-[(3-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide
CID 15994809
2-methyl-1-[(3-nitrophenyl)methyl]benzimidazole
CID 78906418

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-nitrophenyl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid?
The IUPAC name of 4-[3-[(3-nitrophenyl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid (CID 57315869) is 4-[3-[(3-nitrophenyl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-[(3-nitrophenyl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid?
The canonical SMILES for 4-[3-[(3-nitrophenyl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid is O=C(O)CCCn1c(=O)n(Cc2cccc([N+](=O)[O-])c2)c2ccccc21.
What is the InChIKey of 4-[3-[(3-nitrophenyl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid?
The InChIKey is DLFFPEVZKXGUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c22-17(23)9-4-10-19-15-7-1-2-8-16(15)20(18(19)24)12-13-5-3-6-14(11-13)21(25)26/h1-3,5-8,11H,4,9-10,12H2,(H,22,23).
What are the key properties of 4-[3-[(3-nitrophenyl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid?
4-[3-[(3-nitrophenyl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid has a molecular weight of 355.35 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-nitrophenyl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid is sourced from PubChem (CID 57315869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).