1-(2,3-dimethyl-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one

C13H16N2O3S — CID 168670418

IUPAC1-(2,3-dimethyl-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCc1ccc([N+](=O)[O-])c(N2CC(CS)CC2=O)c1C
InChIInChI=1S/C13H16N2O3S/c1-8-3-4-11(15(17)18)13(9(8)2)14-6-10(7-19)5-12(14)16/h3-4,10,19H,5-7H2,1-2H3
InChIKeyHZKVTYCRQYMETM-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.49
Rot. Bonds3

About 1-(2,3-dimethyl-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(2,3-dimethyl-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168670418) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 1-(2,3-dimethyl-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2,3-dimethyl-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168670418
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name1-(2,3-dimethyl-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCc1ccc([N+](=O)[O-])c(N2CC(CS)CC2=O)c1C
InChIInChI=1S/C13H16N2O3S/c1-8-3-4-11(15(17)18)13(9(8)2)14-6-10(7-19)5-12(14)16/h3-4,10,19H,5-7H2,1-2H3
InChIKeyHZKVTYCRQYMETM-UHFFFAOYSA-N
XLogP2.49
TPSA63.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.49
H-Bond Donors ≤ 51
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dimethyl-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670469
1-(2,3-difluoro-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671370
1-(2-hydroxy-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671346
1-(2,3-dimethyl-6-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168501097
1-(2-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671773
1-(3-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671504
[1-(3-fluoro-2-methyl-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675851
4-ethenyl-1-(3-fluoro-2-methyl-6-nitrophenyl)pyrrolidin-2-one
CID 168684660
1-(2-ethyl-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669897
1-(2-fluoro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670683
4-(bromomethyl)-1-(3-methyl-4-nitrophenyl)pyrrolidin-2-one
CID 168504409
3-bromo-5-nitro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168671360

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethyl-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2,3-dimethyl-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168670418) is 1-(2,3-dimethyl-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2,3-dimethyl-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2,3-dimethyl-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is Cc1ccc([N+](=O)[O-])c(N2CC(CS)CC2=O)c1C.
What is the InChIKey of 1-(2,3-dimethyl-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is HZKVTYCRQYMETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-8-3-4-11(15(17)18)13(9(8)2)14-6-10(7-19)5-12(14)16/h3-4,10,19H,5-7H2,1-2H3.
What are the key properties of 1-(2,3-dimethyl-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(2,3-dimethyl-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 280.35 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethyl-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168670418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).