1-(5-chloro-2-methyl-4-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride

C11H10Cl2N2O5S — CID 168711652

IUPAC1-(5-chloro-2-methyl-4-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1N1CC(S(=O)(=O)Cl)CC1=O
InChIInChI=1S/C11H10Cl2N2O5S/c1-6-2-10(15(17)18)8(12)4-9(6)14-5-7(3-11(14)16)21(13,19)20/h2,4,7H,3,5H2,1H3
InChIKeyWVWJHMWQJNGVRM-UHFFFAOYSA-N
MW353.18 g/mol
LogP2.23
Rot. Bonds3

About 1-(5-chloro-2-methyl-4-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride

1-(5-chloro-2-methyl-4-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride (PubChem CID 168711652) has the molecular formula C11H10Cl2N2O5S and a molecular weight of 353.18 g/mol. Its IUPAC name is 1-(5-chloro-2-methyl-4-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride.

Molecular Properties

Compound Name1-(5-chloro-2-methyl-4-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride
PubChem CID168711652
Molecular FormulaC11H10Cl2N2O5S
Molecular Weight353.18 g/mol
Exact Mass351.97
IUPAC Name1-(5-chloro-2-methyl-4-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1N1CC(S(=O)(=O)Cl)CC1=O
InChIInChI=1S/C11H10Cl2N2O5S/c1-6-2-10(15(17)18)8(12)4-9(6)14-5-7(3-11(14)16)21(13,19)20/h2,4,7H,3,5H2,1H3
InChIKeyWVWJHMWQJNGVRM-UHFFFAOYSA-N
XLogP2.23
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 52.23
H-Bond Donors ≤ 50
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'}

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Related Compounds

1-(5-chloro-2-methyl-4-nitrophenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717595
1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711758
1-(4-chloro-2-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711676
1-(6-methyl-5-nitro-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711787
1-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715261
methyl 4-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-3-nitrobenzoate
CID 168711370
1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711657
1-(2-methyl-5-propan-2-ylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711106
1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 103144824
4-(aminomethyl)-1-(2,5-dimethyl-4-nitrophenyl)pyrrolidin-2-one
CID 168659978
1-(5-chloro-2-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715942
1-(2,4-dichloro-5-methoxyphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711460

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methyl-4-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride?
The IUPAC name of 1-(5-chloro-2-methyl-4-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride (CID 168711652) is 1-(5-chloro-2-methyl-4-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride.
What is the SMILES notation for 1-(5-chloro-2-methyl-4-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride?
The canonical SMILES for 1-(5-chloro-2-methyl-4-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride is Cc1cc([N+](=O)[O-])c(Cl)cc1N1CC(S(=O)(=O)Cl)CC1=O.
What is the InChIKey of 1-(5-chloro-2-methyl-4-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride?
The InChIKey is WVWJHMWQJNGVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N2O5S/c1-6-2-10(15(17)18)8(12)4-9(6)14-5-7(3-11(14)16)21(13,19)20/h2,4,7H,3,5H2,1H3.
What are the key properties of 1-(5-chloro-2-methyl-4-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride?
1-(5-chloro-2-methyl-4-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride has a molecular weight of 353.18 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methyl-4-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride is sourced from PubChem (CID 168711652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).