4-(chloromethyl)-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one

C12H13ClN2O3 — CID 168508019

IUPAC4-(chloromethyl)-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one
SMILESCc1cccc(N2CC(CCl)CC2=O)c1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN2O3/c1-8-3-2-4-10(12(8)15(17)18)14-7-9(6-13)5-11(14)16/h2-4,9H,5-7H2,1H3
InChIKeyJMTVXWCTBQCNKZ-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.49
Rot. Bonds3

About 4-(chloromethyl)-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one

4-(chloromethyl)-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one (PubChem CID 168508019) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one
PubChem CID168508019
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name4-(chloromethyl)-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one
SMILESCc1cccc(N2CC(CCl)CC2=O)c1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN2O3/c1-8-3-2-4-10(12(8)15(17)18)14-7-9(6-13)5-11(14)16/h2-4,9H,5-7H2,1H3
InChIKeyJMTVXWCTBQCNKZ-UHFFFAOYSA-N
XLogP2.49
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-ethynyl-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one
CID 168501375
1-(4-bromo-3-chloro-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508979
4-(chloromethyl)-1-(2-nitro-3-pyridinyl)pyrrolidin-2-one
CID 168509536
4-(bromomethyl)-1-(3-chloro-2-nitrophenyl)pyrrolidin-2-one
CID 168506155
4-(chloromethyl)-1-(5-fluoro-2-nitrophenyl)pyrrolidin-2-one
CID 168508754
4-(chloromethyl)-1-(1-methylindazol-4-yl)pyrrolidin-2-one
CID 168508126
1-(2-chloro-3-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509484
1-(4-acetyl-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507052
4-(chloromethyl)-1-(2-morpholin-4-ylphenyl)pyrrolidin-2-one
CID 168509079
4-(chloromethyl)-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one
CID 168507753
1-(2-benzylphenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509240
4-(chloromethyl)-1-(2-iodo-5-methylphenyl)pyrrolidin-2-one
CID 168507760

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one (CID 168508019) is 4-(chloromethyl)-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one is Cc1cccc(N2CC(CCl)CC2=O)c1[N+](=O)[O-].
What is the InChIKey of 4-(chloromethyl)-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one?
The InChIKey is JMTVXWCTBQCNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c1-8-3-2-4-10(12(8)15(17)18)14-7-9(6-13)5-11(14)16/h2-4,9H,5-7H2,1H3.
What are the key properties of 4-(chloromethyl)-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one?
4-(chloromethyl)-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one has a molecular weight of 268.70 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one is sourced from PubChem (CID 168508019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).