3-(2-methyl-4-nitroimidazol-1-yl)propanoic acid

C7H9N3O4 — CID 10049869

IUPAC3-(2-methyl-4-nitroimidazol-1-yl)propanoic acid
SMILESCc1nc([N+](=O)[O-])cn1CCC(=O)O
InChIInChI=1S/C7H9N3O4/c1-5-8-6(10(13)14)4-9(5)3-2-7(11)12/h4H,2-3H2,1H3,(H,11,12)
InChIKeyQIJTUXYFQLHGJI-UHFFFAOYSA-N
MW199.17 g/mol
LogP0.57
Rot. Bonds4

About 3-(2-methyl-4-nitroimidazol-1-yl)propanoic acid

3-(2-methyl-4-nitroimidazol-1-yl)propanoic acid (PubChem CID 10049869) has the molecular formula C7H9N3O4 and a molecular weight of 199.17 g/mol. Its IUPAC name is 3-(2-methyl-4-nitroimidazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-methyl-4-nitroimidazol-1-yl)propanoic acid
PubChem CID10049869
Molecular FormulaC7H9N3O4
Molecular Weight199.17 g/mol
Exact Mass199.06
IUPAC Name3-(2-methyl-4-nitroimidazol-1-yl)propanoic acid
SMILESCc1nc([N+](=O)[O-])cn1CCC(=O)O
InChIInChI=1S/C7H9N3O4/c1-5-8-6(10(13)14)4-9(5)3-2-7(11)12/h4H,2-3H2,1H3,(H,11,12)
InChIKeyQIJTUXYFQLHGJI-UHFFFAOYSA-N
XLogP0.57
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 50.57
H-Bond Donors ≤ 51
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

2-Methyl-5-nitroimidazole-1-acetic acid
CID 115249
3-(1H-imidazol-1-yl)propanoic acid
CID 2794718
Ternidazole
CID 68944
(2-methyl-4-nitro-1H-imidazol-1-yl)acetic acid
CID 204395
3-(2-Methyl-5-nitroimidazole-1-yl)-1,2-propanediol
CID 93336
3-(2-methyl-1H-imidazol-1-yl)propanoic acid
CID 654387
methyl (2-methyl-4-nitro-1H-imidazol-1-yl)acetate
CID 777925
Metronidazole acetate
CID 83211
4-(2-methyl-4-nitro-1H-imidazol-1-yl)butan-2-one
CID 2775078
(1-Methyl-1H-imidazol-2-yl)acetic acid
CID 23043581
1-Methyl-5-nitroimidazole-2-ethanol
CID 167163
methyl 2-(2-methyl-5-nitro-1H-imidazol-1-yl)acetate
CID 958473

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-4-nitroimidazol-1-yl)propanoic acid?
The IUPAC name of 3-(2-methyl-4-nitroimidazol-1-yl)propanoic acid (CID 10049869) is 3-(2-methyl-4-nitroimidazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(2-methyl-4-nitroimidazol-1-yl)propanoic acid?
The canonical SMILES for 3-(2-methyl-4-nitroimidazol-1-yl)propanoic acid is Cc1nc([N+](=O)[O-])cn1CCC(=O)O.
What is the InChIKey of 3-(2-methyl-4-nitroimidazol-1-yl)propanoic acid?
The InChIKey is QIJTUXYFQLHGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4/c1-5-8-6(10(13)14)4-9(5)3-2-7(11)12/h4H,2-3H2,1H3,(H,11,12).
What are the key properties of 3-(2-methyl-4-nitroimidazol-1-yl)propanoic acid?
3-(2-methyl-4-nitroimidazol-1-yl)propanoic acid has a molecular weight of 199.17 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-4-nitroimidazol-1-yl)propanoic acid is sourced from PubChem (CID 10049869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).