3-methyl-1-(4-nitrocyclohexa-1,3-dien-1-yl)pyrrolidin-2-one

C11H14N2O3 — CID 145284398

IUPAC3-methyl-1-(4-nitrocyclohexa-1,3-dien-1-yl)pyrrolidin-2-one
SMILESCC1CCN(C2=CC=C([N+](=O)[O-])CC2)C1=O
InChIInChI=1S/C11H14N2O3/c1-8-6-7-12(11(8)14)9-2-4-10(5-3-9)13(15)16/h2,4,8H,3,5-7H2,1H3
InChIKeyFKVMLXBYCWTIFQ-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.69
Rot. Bonds2

About 3-methyl-1-(4-nitrocyclohexa-1,3-dien-1-yl)pyrrolidin-2-one

3-methyl-1-(4-nitrocyclohexa-1,3-dien-1-yl)pyrrolidin-2-one (PubChem CID 145284398) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-methyl-1-(4-nitrocyclohexa-1,3-dien-1-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-methyl-1-(4-nitrocyclohexa-1,3-dien-1-yl)pyrrolidin-2-one
PubChem CID145284398
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name3-methyl-1-(4-nitrocyclohexa-1,3-dien-1-yl)pyrrolidin-2-one
SMILESCC1CCN(C2=CC=C([N+](=O)[O-])CC2)C1=O
InChIInChI=1S/C11H14N2O3/c1-8-6-7-12(11(8)14)9-2-4-10(5-3-9)13(15)16/h2,4,8H,3,5-7H2,1H3
InChIKeyFKVMLXBYCWTIFQ-UHFFFAOYSA-N
XLogP1.69
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.69
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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Related Compounds

1-(4-nitrocyclohexa-1,3-dien-1-yl)piperidin-4-one
CID 142109126
1-nitro-4-[(E)-prop-1-enyl]cyclohexa-1,3-diene
CID 144623762
1-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrrolidin-2-one
CID 170055626
1-[(2-amino-5-nitrophenyl)methyl]-3-methylpiperidin-2-one
CID 104680397
1-(2,2-diethyl-6-nitro-1,3-benzoxazin-4-yl)-3-methylpyrrolidin-2-one
CID 15170491
1,4-dimethyl-5-nitro-3,4-dihydro-2H-pyridin-6-amine
CID 141304389
(4-nitrocyclohexa-1,3-dien-1-yl)methanol
CID 171521751
1-(3-fluoro-4-methylphenyl)-3-methylpyrrolidin-2-one
CID 118221110
(3S)-1,3-dimethylpyrrolidin-2-one;ethane
CID 144550831
1,3-dimethylpyrrolidin-2-one;ethane
CID 142056309
3-nitrocyclopent-2-en-1-one
CID 12657513
1-[(2-hydrazinyl-5-nitrophenyl)methyl]-3-methylpiperidin-2-one
CID 104680423

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-nitrocyclohexa-1,3-dien-1-yl)pyrrolidin-2-one?
The IUPAC name of 3-methyl-1-(4-nitrocyclohexa-1,3-dien-1-yl)pyrrolidin-2-one (CID 145284398) is 3-methyl-1-(4-nitrocyclohexa-1,3-dien-1-yl)pyrrolidin-2-one.
What is the SMILES notation for 3-methyl-1-(4-nitrocyclohexa-1,3-dien-1-yl)pyrrolidin-2-one?
The canonical SMILES for 3-methyl-1-(4-nitrocyclohexa-1,3-dien-1-yl)pyrrolidin-2-one is CC1CCN(C2=CC=C([N+](=O)[O-])CC2)C1=O.
What is the InChIKey of 3-methyl-1-(4-nitrocyclohexa-1,3-dien-1-yl)pyrrolidin-2-one?
The InChIKey is FKVMLXBYCWTIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-8-6-7-12(11(8)14)9-2-4-10(5-3-9)13(15)16/h2,4,8H,3,5-7H2,1H3.
What are the key properties of 3-methyl-1-(4-nitrocyclohexa-1,3-dien-1-yl)pyrrolidin-2-one?
3-methyl-1-(4-nitrocyclohexa-1,3-dien-1-yl)pyrrolidin-2-one has a molecular weight of 222.24 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-nitrocyclohexa-1,3-dien-1-yl)pyrrolidin-2-one is sourced from PubChem (CID 145284398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).