1-(2-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one

C11H11ClN2O3S — CID 168671730

IUPAC1-(2-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H11ClN2O3S/c12-9-4-8(14(16)17)1-2-10(9)13-5-7(6-18)3-11(13)15/h1-2,4,7,18H,3,5-6H2
InChIKeyZVOSAJFOHXOCTB-UHFFFAOYSA-N
MW286.74 g/mol
LogP2.53
Rot. Bonds3

About 1-(2-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(2-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168671730) has the molecular formula C11H11ClN2O3S and a molecular weight of 286.74 g/mol. Its IUPAC name is 1-(2-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168671730
Molecular FormulaC11H11ClN2O3S
Molecular Weight286.74 g/mol
Exact Mass286.02
IUPAC Name1-(2-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H11ClN2O3S/c12-9-4-8(14(16)17)1-2-10(9)13-5-7(6-18)3-11(13)15/h1-2,4,7,18H,3,5-6H2
InChIKeyZVOSAJFOHXOCTB-UHFFFAOYSA-N
XLogP2.53
TPSA63.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.74
LogP ≤ 52.53
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-hydroxy-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671735
4-(azidomethyl)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-one
CID 168657975
1-(3-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671504
1-(2-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671773
4-(aminomethyl)-1-(2-hydroxy-4-nitrophenyl)pyrrolidin-2-one
CID 168660857
4-(bromomethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-2-one
CID 168505729
1-(2-fluoro-4-nitrophenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663711
1-(2,4-dichloro-5-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671264
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
4-chloro-1-(2-chloro-5-nitrophenyl)pyrrolidin-2-one
CID 168689091
1-(2,6-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671276
4-chloro-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile
CID 168671407

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168671730) is 1-(2-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is O=C1CC(CS)CN1c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 1-(2-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is ZVOSAJFOHXOCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O3S/c12-9-4-8(14(16)17)1-2-10(9)13-5-7(6-18)3-11(13)15/h1-2,4,7,18H,3,5-6H2.
What are the key properties of 1-(2-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(2-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 286.74 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168671730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).