1-methylpyrrolidin-2-one;nitromethane

C6H12N2O3 — CID 157188840

IUPAC1-methylpyrrolidin-2-one;nitromethane
SMILESCN1CCCC1=O.C[N+](=O)[O-]
InChIInChI=1S/C5H9NO.CH3NO2/c1-6-4-2-3-5(6)7;1-2(3)4/h2-4H2,1H3;1H3
InChIKeyAPLKEYHPKAKYNB-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.13
Rot. Bonds

About 1-methylpyrrolidin-2-one;nitromethane

1-methylpyrrolidin-2-one;nitromethane (PubChem CID 157188840) has the molecular formula C6H12N2O3 and a molecular weight of 160.17 g/mol. Its IUPAC name is 1-methylpyrrolidin-2-one;nitromethane.

Molecular Properties

Compound Name1-methylpyrrolidin-2-one;nitromethane
PubChem CID157188840
Molecular FormulaC6H12N2O3
Molecular Weight160.17 g/mol
Exact Mass160.08
IUPAC Name1-methylpyrrolidin-2-one;nitromethane
SMILESCN1CCCC1=O.C[N+](=O)[O-]
InChIInChI=1S/C5H9NO.CH3NO2/c1-6-4-2-3-5(6)7;1-2(3)4/h2-4H2,1H3;1H3
InChIKeyAPLKEYHPKAKYNB-UHFFFAOYSA-N
XLogP0.13
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-methylpyrrolidin-2-one;nitromethane?
The IUPAC name of 1-methylpyrrolidin-2-one;nitromethane (CID 157188840) is 1-methylpyrrolidin-2-one;nitromethane.
What is the SMILES notation for 1-methylpyrrolidin-2-one;nitromethane?
The canonical SMILES for 1-methylpyrrolidin-2-one;nitromethane is CN1CCCC1=O.C[N+](=O)[O-].
What is the InChIKey of 1-methylpyrrolidin-2-one;nitromethane?
The InChIKey is APLKEYHPKAKYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO.CH3NO2/c1-6-4-2-3-5(6)7;1-2(3)4/h2-4H2,1H3;1H3.
What are the key properties of 1-methylpyrrolidin-2-one;nitromethane?
1-methylpyrrolidin-2-one;nitromethane has a molecular weight of 160.17 g/mol, XLogP of 0.13, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyrrolidin-2-one;nitromethane is sourced from PubChem (CID 157188840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).