1-(3-bromo-5-nitro-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride

C9H7BrClN3O5S — CID 168712669

IUPAC1-(3-bromo-5-nitro-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride
SMILESO=C1CC(S(=O)(=O)Cl)CN1c1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C9H7BrClN3O5S/c10-7-1-5(14(16)17)3-12-9(7)13-4-6(2-8(13)15)20(11,18)19/h1,3,6H,2,4H2
InChIKeyAXFPJUHFEQSNJW-UHFFFAOYSA-N
MW384.60 g/mol
LogP1.43
Rot. Bonds3

About 1-(3-bromo-5-nitro-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride

1-(3-bromo-5-nitro-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride (PubChem CID 168712669) has the molecular formula C9H7BrClN3O5S and a molecular weight of 384.60 g/mol. Its IUPAC name is 1-(3-bromo-5-nitro-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride.

Molecular Properties

Compound Name1-(3-bromo-5-nitro-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride
PubChem CID168712669
Molecular FormulaC9H7BrClN3O5S
Molecular Weight384.60 g/mol
Exact Mass382.90
IUPAC Name1-(3-bromo-5-nitro-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride
SMILESO=C1CC(S(=O)(=O)Cl)CN1c1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C9H7BrClN3O5S/c10-7-1-5(14(16)17)3-12-9(7)13-4-6(2-8(13)15)20(11,18)19/h1,3,6H,2,4H2
InChIKeyAXFPJUHFEQSNJW-UHFFFAOYSA-N
XLogP1.43
TPSA110.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.60
LogP ≤ 51.43
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-bromo-5-nitro-2-pyridinyl)-5-oxopyrrolidine-3-sulfonamide
CID 168719105
1-(5-bromo-3-methyl-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711824
[1-(3-methyl-5-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673476
1-(3-chloro-5-nitro-2-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663840
4-chloro-1-(3,5-dibromo-2-pyridinyl)pyrrolidin-2-one
CID 168689496
1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine
CID 79535406
(3S,5R)-1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine
CID 126816100
5-(3-bromo-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 79523358
1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711758
1-(5-nitro-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715540
1-(2,5-dichloropyrimidin-4-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712631
1-(5-bromo-4-methylpyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711777

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-nitro-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride?
The IUPAC name of 1-(3-bromo-5-nitro-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride (CID 168712669) is 1-(3-bromo-5-nitro-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride.
What is the SMILES notation for 1-(3-bromo-5-nitro-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride?
The canonical SMILES for 1-(3-bromo-5-nitro-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride is O=C1CC(S(=O)(=O)Cl)CN1c1ncc([N+](=O)[O-])cc1Br.
What is the InChIKey of 1-(3-bromo-5-nitro-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride?
The InChIKey is AXFPJUHFEQSNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClN3O5S/c10-7-1-5(14(16)17)3-12-9(7)13-4-6(2-8(13)15)20(11,18)19/h1,3,6H,2,4H2.
What are the key properties of 1-(3-bromo-5-nitro-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride?
1-(3-bromo-5-nitro-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride has a molecular weight of 384.60 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-nitro-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride is sourced from PubChem (CID 168712669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).