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

C11H12ClN3O3 — CID 168507973

IUPAC4-(chloromethyl)-1-(5-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-one
SMILESCc1cnc(N2CC(CCl)CC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12ClN3O3/c1-7-2-9(15(17)18)11(13-5-7)14-6-8(4-12)3-10(14)16/h2,5,8H,3-4,6H2,1H3
InChIKeyZESMDCXUUYSHOU-UHFFFAOYSA-N
MW269.69 g/mol
LogP1.89
Rot. Bonds3

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

4-(chloromethyl)-1-(5-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-one (PubChem CID 168507973) has the molecular formula C11H12ClN3O3 and a molecular weight of 269.69 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(5-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-(5-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-one
PubChem CID168507973
Molecular FormulaC11H12ClN3O3
Molecular Weight269.69 g/mol
Exact Mass269.06
IUPAC Name4-(chloromethyl)-1-(5-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-one
SMILESCc1cnc(N2CC(CCl)CC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12ClN3O3/c1-7-2-9(15(17)18)11(13-5-7)14-6-8(4-12)3-10(14)16/h2,5,8H,3-4,6H2,1H3
InChIKeyZESMDCXUUYSHOU-UHFFFAOYSA-N
XLogP1.89
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.69
LogP ≤ 51.89
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

1-(5-bromo-3-nitro-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508675
6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid
CID 168509177
methyl 6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylate
CID 168662345
1-(3,5-dimethyl-2-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662656
4-(bromomethyl)-1-(3,5-dimethyl-2-pyridinyl)pyrrolidin-2-one
CID 168504473
1-(5-methyl-3-nitro-2-pyridinyl)piperidin-3-amine
CID 66279399
4-(aminomethyl)-1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-one
CID 168659758
[1-(3-methyl-5-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673476
4-(chloromethyl)-1-(5-fluoro-2-nitrophenyl)pyrrolidin-2-one
CID 168508754
1-(2-amino-5-fluoro-4-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508651
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

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(5-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-(5-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-one (CID 168507973) is 4-(chloromethyl)-1-(5-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-(5-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-(5-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-one is Cc1cnc(N2CC(CCl)CC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(chloromethyl)-1-(5-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-one?
The InChIKey is ZESMDCXUUYSHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O3/c1-7-2-9(15(17)18)11(13-5-7)14-6-8(4-12)3-10(14)16/h2,5,8H,3-4,6H2,1H3.
What are the key properties of 4-(chloromethyl)-1-(5-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-one?
4-(chloromethyl)-1-(5-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-one has a molecular weight of 269.69 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(5-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-one is sourced from PubChem (CID 168507973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).