2-[1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-2-yl]acetic acid

C10H14N4O4 — CID 61371306

IUPAC2-[1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-2-yl]acetic acid
SMILESCn1cnc([N+](=O)[O-])c1N1CCCC1CC(=O)O
InChIInChI=1S/C10H14N4O4/c1-12-6-11-9(14(17)18)10(12)13-4-2-3-7(13)5-8(15)16/h6-7H,2-5H2,1H3,(H,15,16)
InChIKeyRAVFPTQETLBKRR-UHFFFAOYSA-N
MW254.25 g/mol
LogP0.77
Rot. Bonds4

About 2-[1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-2-yl]acetic acid

2-[1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-2-yl]acetic acid (PubChem CID 61371306) has the molecular formula C10H14N4O4 and a molecular weight of 254.25 g/mol. Its IUPAC name is 2-[1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-2-yl]acetic acid
PubChem CID61371306
Molecular FormulaC10H14N4O4
Molecular Weight254.25 g/mol
Exact Mass254.10
IUPAC Name2-[1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-2-yl]acetic acid
SMILESCn1cnc([N+](=O)[O-])c1N1CCCC1CC(=O)O
InChIInChI=1S/C10H14N4O4/c1-12-6-11-9(14(17)18)10(12)13-4-2-3-7(13)5-8(15)16/h6-7H,2-5H2,1H3,(H,15,16)
InChIKeyRAVFPTQETLBKRR-UHFFFAOYSA-N
XLogP0.77
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 50.77
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'}

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Related Compounds

2-[8-(3-methyl-5-nitroimidazol-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79610590
1-methyl-4-nitro-5-(2-pyrrolidin-2-ylpyrrolidin-1-yl)imidazole
CID 62275463
2-(3-methyl-5-nitroimidazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892251
1-methyl-4-nitro-5-(2-thiophen-2-ylpyrrolidin-1-yl)imidazole
CID 47121042
2-[1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]acetic acid
CID 61371100
2-[1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-2-yl]-1H-benzimidazole
CID 71853949
8-(3-methyl-5-nitroimidazol-4-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 55237799
2-[1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)pyrrolidin-2-yl]acetic acid
CID 61371099
(3S,4S)-4-methyl-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid
CID 114085540
1-(3-methyl-5-nitroimidazol-4-yl)-N-phenylpiperidine-3-carboxamide
CID 18125436
5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-1-methyl-4-nitroimidazole
CID 95175570
1-(3-methyl-5-nitroimidazol-4-yl)-N-phenylpiperidine-4-carboxamide
CID 18095914

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-2-yl]acetic acid (CID 61371306) is 2-[1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-2-yl]acetic acid is Cn1cnc([N+](=O)[O-])c1N1CCCC1CC(=O)O.
What is the InChIKey of 2-[1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-2-yl]acetic acid?
The InChIKey is RAVFPTQETLBKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O4/c1-12-6-11-9(14(17)18)10(12)13-4-2-3-7(13)5-8(15)16/h6-7H,2-5H2,1H3,(H,15,16).
What are the key properties of 2-[1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-2-yl]acetic acid?
2-[1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-2-yl]acetic acid has a molecular weight of 254.25 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 61371306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).