2-methyl-5-nitropyrrolidine-2-carboxylic acid

C6H10N2O4 — CID 131864195

IUPAC2-methyl-5-nitropyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCC([N+](=O)[O-])N1
InChIInChI=1S/C6H10N2O4/c1-6(5(9)10)3-2-4(7-6)8(11)12/h4,7H,2-3H2,1H3,(H,9,10)
InChIKeyQUPGXSUQNNLGDC-UHFFFAOYSA-N
MW174.16 g/mol
LogP-0.18
Rot. Bonds2

About 2-methyl-5-nitropyrrolidine-2-carboxylic acid

2-methyl-5-nitropyrrolidine-2-carboxylic acid (PubChem CID 131864195) has the molecular formula C6H10N2O4 and a molecular weight of 174.16 g/mol. Its IUPAC name is 2-methyl-5-nitropyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-nitropyrrolidine-2-carboxylic acid
PubChem CID131864195
Molecular FormulaC6H10N2O4
Molecular Weight174.16 g/mol
Exact Mass174.06
IUPAC Name2-methyl-5-nitropyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCC([N+](=O)[O-])N1
InChIInChI=1S/C6H10N2O4/c1-6(5(9)10)3-2-4(7-6)8(11)12/h4,7H,2-3H2,1H3,(H,9,10)
InChIKeyQUPGXSUQNNLGDC-UHFFFAOYSA-N
XLogP-0.18
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-methyl-5-nitropyrrolidine-2-carboxylic acid?
The IUPAC name of 2-methyl-5-nitropyrrolidine-2-carboxylic acid (CID 131864195) is 2-methyl-5-nitropyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-methyl-5-nitropyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-methyl-5-nitropyrrolidine-2-carboxylic acid is CC1(C(=O)O)CCC([N+](=O)[O-])N1.
What is the InChIKey of 2-methyl-5-nitropyrrolidine-2-carboxylic acid?
The InChIKey is QUPGXSUQNNLGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O4/c1-6(5(9)10)3-2-4(7-6)8(11)12/h4,7H,2-3H2,1H3,(H,9,10).
What are the key properties of 2-methyl-5-nitropyrrolidine-2-carboxylic acid?
2-methyl-5-nitropyrrolidine-2-carboxylic acid has a molecular weight of 174.16 g/mol, XLogP of -0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitropyrrolidine-2-carboxylic acid is sourced from PubChem (CID 131864195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).