3-methylsulfanyl-1-[(2-nitrophenyl)methyl]pyrrolidin-2-one

C12H14N2O3S — CID 166514311

IUPAC3-methylsulfanyl-1-[(2-nitrophenyl)methyl]pyrrolidin-2-one
SMILESCSC1CCN(Cc2ccccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C12H14N2O3S/c1-18-11-6-7-13(12(11)15)8-9-4-2-3-5-10(9)14(16)17/h2-5,11H,6-8H2,1H3
InChIKeyZDKWYKYTVQESSW-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.06
Rot. Bonds4

About 3-methylsulfanyl-1-[(2-nitrophenyl)methyl]pyrrolidin-2-one

3-methylsulfanyl-1-[(2-nitrophenyl)methyl]pyrrolidin-2-one (PubChem CID 166514311) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 3-methylsulfanyl-1-[(2-nitrophenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-methylsulfanyl-1-[(2-nitrophenyl)methyl]pyrrolidin-2-one
PubChem CID166514311
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name3-methylsulfanyl-1-[(2-nitrophenyl)methyl]pyrrolidin-2-one
SMILESCSC1CCN(Cc2ccccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C12H14N2O3S/c1-18-11-6-7-13(12(11)15)8-9-4-2-3-5-10(9)14(16)17/h2-5,11H,6-8H2,1H3
InChIKeyZDKWYKYTVQESSW-UHFFFAOYSA-N
XLogP2.06
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.06
H-Bond Donors ≤ 50
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'}

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Related Compounds

1-[(2-nitrophenyl)methyl]imidazolidin-2-one
CID 71758327
1-[(2-nitrophenyl)methyl]piperidin-4-amine
CID 29009713
4,4-dimethyl-1-[(2-nitrophenyl)methyl]piperidine
CID 174618434
methyl 4-[(2-nitrophenyl)methyl]piperazine-1-carbodithioate
CID 19388496
1-[(2-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908068
3-methyl-5-[(2-nitrophenyl)methyl]-1,3,5-oxadiazinan-4-one
CID 66709669
(3R)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-ol
CID 56790457
(3R)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119905304
1-methyl-N-[(2-nitrophenyl)methyl]-2-phenylpyrrolidin-3-amine
CID 119040628
N-methyl-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119905707
3-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-one
CID 114500416
(2R)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 163320874

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-[(2-nitrophenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 3-methylsulfanyl-1-[(2-nitrophenyl)methyl]pyrrolidin-2-one (CID 166514311) is 3-methylsulfanyl-1-[(2-nitrophenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 3-methylsulfanyl-1-[(2-nitrophenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 3-methylsulfanyl-1-[(2-nitrophenyl)methyl]pyrrolidin-2-one is CSC1CCN(Cc2ccccc2[N+](=O)[O-])C1=O.
What is the InChIKey of 3-methylsulfanyl-1-[(2-nitrophenyl)methyl]pyrrolidin-2-one?
The InChIKey is ZDKWYKYTVQESSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-18-11-6-7-13(12(11)15)8-9-4-2-3-5-10(9)14(16)17/h2-5,11H,6-8H2,1H3.
What are the key properties of 3-methylsulfanyl-1-[(2-nitrophenyl)methyl]pyrrolidin-2-one?
3-methylsulfanyl-1-[(2-nitrophenyl)methyl]pyrrolidin-2-one has a molecular weight of 266.32 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-[(2-nitrophenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 166514311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).