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

1-{4-nitro-1-methyl-1H-imidazol-5-yl}proline
CID 4251025
(2S)-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylate
CID 7213838
(2S)-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylic acid
CID 7213839
(2R)-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylate
CID 7213840
(2R)-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylic acid
CID 7213841
4-Hydroxy-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylic acid
CID 43517265
6-[(3-Methyl-5-nitroimidazol-4-yl)amino]hexanoic acid
CID 43517267
7-[(3-Methyl-5-nitroimidazol-4-yl)amino]heptanoic acid
CID 43517269
4-[Methyl-(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid
CID 43517271
3-[(3-Methyl-5-nitroimidazol-4-yl)amino]butanoic acid
CID 43517272
2-[(3-Methyl-5-nitroimidazol-4-yl)amino]hexanoic acid
CID 43517277
1-(3-Methyl-5-nitroimidazol-4-yl)piperidine-2-carboxylic acid
CID 43517279

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).