1-methanidyl-3-nitrosopyrrolidin-1-ium

C5H10N2O — CID 90816770

IUPAC1-methanidyl-3-nitrosopyrrolidin-1-ium
SMILES[CH2-][NH+]1CCC(N=O)C1
InChIInChI=1S/C5H10N2O/c1-7-3-2-5(4-7)6-8/h5,7H,1-4H2
InChIKeyXPAFMABPRAKMIT-UHFFFAOYSA-N
MW114.15 g/mol
LogP-0.80
Rot. Bonds1

About 1-methanidyl-3-nitrosopyrrolidin-1-ium

1-methanidyl-3-nitrosopyrrolidin-1-ium (PubChem CID 90816770) has the molecular formula C5H10N2O and a molecular weight of 114.15 g/mol. Its IUPAC name is 1-methanidyl-3-nitrosopyrrolidin-1-ium.

Molecular Properties

Compound Name1-methanidyl-3-nitrosopyrrolidin-1-ium
PubChem CID90816770
Molecular FormulaC5H10N2O
Molecular Weight114.15 g/mol
Exact Mass114.08
IUPAC Name1-methanidyl-3-nitrosopyrrolidin-1-ium
SMILES[CH2-][NH+]1CCC(N=O)C1
InChIInChI=1S/C5H10N2O/c1-7-3-2-5(4-7)6-8/h5,7H,1-4H2
InChIKeyXPAFMABPRAKMIT-UHFFFAOYSA-N
XLogP-0.80
TPSA33.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.15
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methanidyl-3-nitrosopyrrolidin-1-ium?
The IUPAC name of 1-methanidyl-3-nitrosopyrrolidin-1-ium (CID 90816770) is 1-methanidyl-3-nitrosopyrrolidin-1-ium.
What is the SMILES notation for 1-methanidyl-3-nitrosopyrrolidin-1-ium?
The canonical SMILES for 1-methanidyl-3-nitrosopyrrolidin-1-ium is [CH2-][NH+]1CCC(N=O)C1.
What is the InChIKey of 1-methanidyl-3-nitrosopyrrolidin-1-ium?
The InChIKey is XPAFMABPRAKMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O/c1-7-3-2-5(4-7)6-8/h5,7H,1-4H2.
What are the key properties of 1-methanidyl-3-nitrosopyrrolidin-1-ium?
1-methanidyl-3-nitrosopyrrolidin-1-ium has a molecular weight of 114.15 g/mol, XLogP of -0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methanidyl-3-nitrosopyrrolidin-1-ium is sourced from PubChem (CID 90816770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).