1-(5-bromo-3-nitro-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one

C10H9BrClN3O3 — CID 168508675

IUPAC1-(5-bromo-3-nitro-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9BrClN3O3/c11-7-2-8(15(17)18)10(13-4-7)14-5-6(3-12)1-9(14)16/h2,4,6H,1,3,5H2
InChIKeyVCXAAVJLYUKMEC-UHFFFAOYSA-N
MW334.56 g/mol
LogP2.34
Rot. Bonds3

About 1-(5-bromo-3-nitro-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one

1-(5-bromo-3-nitro-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one (PubChem CID 168508675) has the molecular formula C10H9BrClN3O3 and a molecular weight of 334.56 g/mol. Its IUPAC name is 1-(5-bromo-3-nitro-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-bromo-3-nitro-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
PubChem CID168508675
Molecular FormulaC10H9BrClN3O3
Molecular Weight334.56 g/mol
Exact Mass332.95
IUPAC Name1-(5-bromo-3-nitro-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9BrClN3O3/c11-7-2-8(15(17)18)10(13-4-7)14-5-6(3-12)1-9(14)16/h2,4,6H,1,3,5H2
InChIKeyVCXAAVJLYUKMEC-UHFFFAOYSA-N
XLogP2.34
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.56
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-1-(5-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-one
CID 168507973
6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid
CID 168509177
1-(5-bromo-6-chloro-3-nitro-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671354
4-(chloromethyl)-1-(3,5-dibromo-4-chloro-2-pyridinyl)pyrrolidin-2-one
CID 168509171
1-(5-bromo-3-nitro-2-pyridinyl)piperidin-3-amine
CID 61297983
methyl 6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylate
CID 168662345
1-(2-amino-5-fluoro-4-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508651
4-(chloromethyl)-1-(5-fluoro-2-nitrophenyl)pyrrolidin-2-one
CID 168508754
4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-nitrobenzoic acid
CID 168508850
1-(3-chloro-5-nitro-2-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663840
[1-(5-bromo-3-hydroxy-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682336
5-bromo-2-(4-ethylpiperidin-1-yl)-3-nitropyridine
CID 61421763

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-nitro-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one?
The IUPAC name of 1-(5-bromo-3-nitro-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one (CID 168508675) is 1-(5-bromo-3-nitro-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(5-bromo-3-nitro-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(5-bromo-3-nitro-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one is O=C1CC(CCl)CN1c1ncc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-(5-bromo-3-nitro-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one?
The InChIKey is VCXAAVJLYUKMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClN3O3/c11-7-2-8(15(17)18)10(13-4-7)14-5-6(3-12)1-9(14)16/h2,4,6H,1,3,5H2.
What are the key properties of 1-(5-bromo-3-nitro-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one?
1-(5-bromo-3-nitro-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one has a molecular weight of 334.56 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-nitro-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one is sourced from PubChem (CID 168508675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).