[1-(3-methyl-5-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

C11H12ClN3O5S — CID 168673476

IUPAC[1-(3-methyl-5-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESCc1cc([N+](=O)[O-])cnc1N1CC(CS(=O)(=O)Cl)CC1=O
InChIInChI=1S/C11H12ClN3O5S/c1-7-2-9(15(17)18)4-13-11(7)14-5-8(3-10(14)16)6-21(12,19)20/h2,4,8H,3,5-6H2,1H3
InChIKeyVXUVHEFNJLVSQJ-UHFFFAOYSA-N
MW333.75 g/mol
LogP1.22
Rot. Bonds4

About [1-(3-methyl-5-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

[1-(3-methyl-5-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (PubChem CID 168673476) has the molecular formula C11H12ClN3O5S and a molecular weight of 333.75 g/mol. Its IUPAC name is [1-(3-methyl-5-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.

Molecular Properties

Compound Name[1-(3-methyl-5-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
PubChem CID168673476
Molecular FormulaC11H12ClN3O5S
Molecular Weight333.75 g/mol
Exact Mass333.02
IUPAC Name[1-(3-methyl-5-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESCc1cc([N+](=O)[O-])cnc1N1CC(CS(=O)(=O)Cl)CC1=O
InChIInChI=1S/C11H12ClN3O5S/c1-7-2-9(15(17)18)4-13-11(7)14-5-8(3-10(14)16)6-21(12,19)20/h2,4,8H,3,5-6H2,1H3
InChIKeyVXUVHEFNJLVSQJ-UHFFFAOYSA-N
XLogP1.22
TPSA110.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.75
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3-chloro-5-nitro-2-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663840
[1-(6-methoxy-3-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673093
1-(3-bromo-5-nitro-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712669
[1-(2-cyano-4-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674167
[1-(4-chloro-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674046
[1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674045
[1-(4-methyl-3-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676216
4-(chloromethyl)-1-(5-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-one
CID 168507973
1-(3,5-dimethyl-2-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662656
[1-(2,4-dichloro-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673228
[1-(2,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673300
(5-oxo-1-pyrimidin-2-ylpyrrolidin-3-yl)methanesulfonyl chloride
CID 168674576

Frequently Asked Questions

What is the IUPAC name of [1-(3-methyl-5-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The IUPAC name of [1-(3-methyl-5-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (CID 168673476) is [1-(3-methyl-5-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.
What is the SMILES notation for [1-(3-methyl-5-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The canonical SMILES for [1-(3-methyl-5-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is Cc1cc([N+](=O)[O-])cnc1N1CC(CS(=O)(=O)Cl)CC1=O.
What is the InChIKey of [1-(3-methyl-5-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The InChIKey is VXUVHEFNJLVSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O5S/c1-7-2-9(15(17)18)4-13-11(7)14-5-8(3-10(14)16)6-21(12,19)20/h2,4,8H,3,5-6H2,1H3.
What are the key properties of [1-(3-methyl-5-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
[1-(3-methyl-5-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride has a molecular weight of 333.75 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methyl-5-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is sourced from PubChem (CID 168673476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).