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

C9H12N4O4 — CID 7213839

IUPAC(2S)-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylic acid
SMILESCn1cnc([N+](=O)[O-])c1N1CCC[C@H]1C(=O)O
InChIInChI=1S/C9H12N4O4/c1-11-5-10-7(13(16)17)8(11)12-4-2-3-6(12)9(14)15/h5-6H,2-4H2,1H3,(H,14,15)/t6-/m0/s1
InChIKeyMZWLPQOCYQOPMF-LURJTMIESA-N
MW240.22 g/mol
LogP0.38
Rot. Bonds3

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

(2S)-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylic acid (PubChem CID 7213839) has the molecular formula C9H12N4O4 and a molecular weight of 240.22 g/mol. Its IUPAC name is (2S)-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylic acid
PubChem CID7213839
Molecular FormulaC9H12N4O4
Molecular Weight240.22 g/mol
Exact Mass240.09
IUPAC Name(2S)-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylic acid
SMILESCn1cnc([N+](=O)[O-])c1N1CCC[C@H]1C(=O)O
InChIInChI=1S/C9H12N4O4/c1-11-5-10-7(13(16)17)8(11)12-4-2-3-6(12)9(14)15/h5-6H,2-4H2,1H3,(H,14,15)/t6-/m0/s1
InChIKeyMZWLPQOCYQOPMF-LURJTMIESA-N
XLogP0.38
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 50.38
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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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylic acid (CID 7213839) is (2S)-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylic acid is Cn1cnc([N+](=O)[O-])c1N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is MZWLPQOCYQOPMF-LURJTMIESA-N. The full InChI is InChI=1S/C9H12N4O4/c1-11-5-10-7(13(16)17)8(11)12-4-2-3-6(12)9(14)15/h5-6H,2-4H2,1H3,(H,14,15)/t6-/m0/s1.
What are the key properties of (2S)-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylic acid?
(2S)-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 240.22 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 7213839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).