4-hydroxy-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylic acid

C9H12N4O5 — CID 43517265

IUPAC4-hydroxy-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylic acid
SMILESCn1cnc([N+](=O)[O-])c1N1CC(O)CC1C(=O)O
InChIInChI=1S/C9H12N4O5/c1-11-4-10-7(13(17)18)8(11)12-3-5(14)2-6(12)9(15)16/h4-6,14H,2-3H2,1H3,(H,15,16)
InChIKeyPIFZEJYMMYYPKR-UHFFFAOYSA-N
MW256.22 g/mol
LogP-0.65
Rot. Bonds3

About 4-hydroxy-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylic acid

4-hydroxy-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylic acid (PubChem CID 43517265) has the molecular formula C9H12N4O5 and a molecular weight of 256.22 g/mol. Its IUPAC name is 4-hydroxy-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylic acid
PubChem CID43517265
Molecular FormulaC9H12N4O5
Molecular Weight256.22 g/mol
Exact Mass256.08
IUPAC Name4-hydroxy-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylic acid
SMILESCn1cnc([N+](=O)[O-])c1N1CC(O)CC1C(=O)O
InChIInChI=1S/C9H12N4O5/c1-11-4-10-7(13(17)18)8(11)12-3-5(14)2-6(12)9(15)16/h4-6,14H,2-3H2,1H3,(H,15,16)
InChIKeyPIFZEJYMMYYPKR-UHFFFAOYSA-N
XLogP-0.65
TPSA121.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-hydroxy-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylic acid (CID 43517265) is 4-hydroxy-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-hydroxy-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylic acid is Cn1cnc([N+](=O)[O-])c1N1CC(O)CC1C(=O)O.
What is the InChIKey of 4-hydroxy-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is PIFZEJYMMYYPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O5/c1-11-4-10-7(13(17)18)8(11)12-3-5(14)2-6(12)9(15)16/h4-6,14H,2-3H2,1H3,(H,15,16).
What are the key properties of 4-hydroxy-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylic acid?
4-hydroxy-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 256.22 g/mol, XLogP of -0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43517265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).