4-(2-ethylhexyl)-5-iminopyrrolidin-2-one

C12H22N2O — CID 172620708

IUPAC4-(2-ethylhexyl)-5-iminopyrrolidin-2-one
SMILES[H]/N=C1\NC(=O)CC1CC(CC)CCCC
InChIInChI=1S/C12H22N2O/c1-3-5-6-9(4-2)7-10-8-11(15)14-12(10)13/h9-10H,3-8H2,1-2H3,(H2,13,14,15)
InChIKeyJMPDNVZKNLUMSB-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.71
Rot. Bonds6

About 4-(2-ethylhexyl)-5-iminopyrrolidin-2-one

4-(2-ethylhexyl)-5-iminopyrrolidin-2-one (PubChem CID 172620708) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 4-(2-ethylhexyl)-5-iminopyrrolidin-2-one.

Molecular Properties

Compound Name4-(2-ethylhexyl)-5-iminopyrrolidin-2-one
PubChem CID172620708
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name4-(2-ethylhexyl)-5-iminopyrrolidin-2-one
SMILES[H]/N=C1\NC(=O)CC1CC(CC)CCCC
InChIInChI=1S/C12H22N2O/c1-3-5-6-9(4-2)7-10-8-11(15)14-12(10)13/h9-10H,3-8H2,1-2H3,(H2,13,14,15)
InChIKeyJMPDNVZKNLUMSB-UHFFFAOYSA-N
XLogP2.71
TPSA52.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(cyclohexylmethyl)-5-imino-1-methylpyrrolidin-2-one
CID 91426844
N-ethanimidoylcyclohexanecarboxamide
CID 140451668
(1Z)-1-[4-(2-methylpropyl)-5-oxopyrrolidin-2-ylidene]guanidine
CID 140862413
(1Z)-1-[(4R)-4-(2-methylpropyl)-5-oxopyrrolidin-2-ylidene]guanidine
CID 140862422
(1Z)-1-[(4S)-4-(2-methylpropyl)-5-oxopyrrolidin-2-ylidene]guanidine
CID 140862434
N-propanimidoylcyclopentanecarboxamide
CID 142322587
1-[(4R)-4-(2-methylpropyl)-5-oxopyrrolidin-2-ylidene]guanidine
CID 147392604
N-(2-methylpropanimidoyl)cyclopentanecarboxamide
CID 149551262
1-[(4S)-4-(2-methylpropyl)-5-oxopyrrolidin-2-ylidene]guanidine
CID 157857494
1-[4-(2-Methylpropyl)-5-oxopyrrolidin-2-ylidene]guanidine
CID 157857495
5-Imino-4-propan-2-ylpyrrolidin-2-one
CID 170186942
2-cyclohexyl-N-ethanimidoylacetamide
CID 170343101

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylhexyl)-5-iminopyrrolidin-2-one?
The IUPAC name of 4-(2-ethylhexyl)-5-iminopyrrolidin-2-one (CID 172620708) is 4-(2-ethylhexyl)-5-iminopyrrolidin-2-one.
What is the SMILES notation for 4-(2-ethylhexyl)-5-iminopyrrolidin-2-one?
The canonical SMILES for 4-(2-ethylhexyl)-5-iminopyrrolidin-2-one is [H]/N=C1\NC(=O)CC1CC(CC)CCCC.
What is the InChIKey of 4-(2-ethylhexyl)-5-iminopyrrolidin-2-one?
The InChIKey is JMPDNVZKNLUMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-3-5-6-9(4-2)7-10-8-11(15)14-12(10)13/h9-10H,3-8H2,1-2H3,(H2,13,14,15).
What are the key properties of 4-(2-ethylhexyl)-5-iminopyrrolidin-2-one?
4-(2-ethylhexyl)-5-iminopyrrolidin-2-one has a molecular weight of 210.32 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylhexyl)-5-iminopyrrolidin-2-one is sourced from PubChem (CID 172620708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).