[2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate

C13H14ClN3O3S2 — CID 7607535

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14ClN3O3S2/c14-9-3-4-10(11(7-9)17(19)20)15-12(18)8-22-13(21)16-5-1-2-6-16/h3-4,7H,1-2,5-6,8H2,(H,15,18)
InChIKeyAAKGUYAMSFSHHW-UHFFFAOYSA-N
MW359.86 g/mol
LogP3.30
Rot. Bonds4

About [2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 7607535) has the molecular formula C13H14ClN3O3S2 and a molecular weight of 359.86 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
PubChem CID7607535
Molecular FormulaC13H14ClN3O3S2
Molecular Weight359.86 g/mol
Exact Mass359.02
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14ClN3O3S2/c14-9-3-4-10(11(7-9)17(19)20)15-12(18)8-22-13(21)16-5-1-2-6-16/h3-4,7H,1-2,5-6,8H2,(H,15,18)
InChIKeyAAKGUYAMSFSHHW-UHFFFAOYSA-N
XLogP3.30
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-(2,4-difluoroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7607052
N-(4-chloro-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide
CID 114626741
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426103
[2-[[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 126343621
2-(4-chloro-2-nitroanilino)-1-piperidin-1-ylpropan-1-one
CID 115587016
(4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone
CID 874551
N-(4-chloro-2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 3390074
N-(4-chloro-2-nitrophenyl)-2-ethoxyacetamide
CID 60719107
3-amino-N-(4-chloro-2-nitrophenyl)butanamide
CID 60837665
N-(4-chloro-2-nitrophenyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 46809826
ethyl 1-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 8931566
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate
CID 3985063

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 7607535) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate is O=C(CSC(=S)N1CCCC1)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The InChIKey is AAKGUYAMSFSHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3S2/c14-9-3-4-10(11(7-9)17(19)20)15-12(18)8-22-13(21)16-5-1-2-6-16/h3-4,7H,1-2,5-6,8H2,(H,15,18).
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 359.86 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 7607535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).