1-(4-acetyl-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one

C13H13ClN2O4 — CID 168507052

IUPAC1-(4-acetyl-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one
SMILESCC(=O)c1ccc(N2CC(CCl)CC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13ClN2O4/c1-8(17)10-2-3-11(12(5-10)16(19)20)15-7-9(6-14)4-13(15)18/h2-3,5,9H,4,6-7H2,1H3
InChIKeyBDQIOGSMHNNBRC-UHFFFAOYSA-N
MW296.71 g/mol
LogP2.39
Rot. Bonds4

About 1-(4-acetyl-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one

1-(4-acetyl-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one (PubChem CID 168507052) has the molecular formula C13H13ClN2O4 and a molecular weight of 296.71 g/mol. Its IUPAC name is 1-(4-acetyl-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-acetyl-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one
PubChem CID168507052
Molecular FormulaC13H13ClN2O4
Molecular Weight296.71 g/mol
Exact Mass296.06
IUPAC Name1-(4-acetyl-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one
SMILESCC(=O)c1ccc(N2CC(CCl)CC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13ClN2O4/c1-8(17)10-2-3-11(12(5-10)16(19)20)15-7-9(6-14)4-13(15)18/h2-3,5,9H,4,6-7H2,1H3
InChIKeyBDQIOGSMHNNBRC-UHFFFAOYSA-N
XLogP2.39
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 52.39
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-(4-acetyl-2-nitrophenyl)-4-hydroxypyrrolidin-2-one
CID 168701929
1-(5-acetyl-2-bromophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507050
methyl 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzoate
CID 168659478
4-(chloromethyl)-1-(5-fluoro-2-nitrophenyl)pyrrolidin-2-one
CID 168508754
1-(2-acetyl-4-chlorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507046
6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid
CID 168509177
1-(2-amino-5-fluoro-4-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508651
1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 43246167
4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-nitrobenzoic acid
CID 168508850
methyl 4-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-3-nitrobenzoate
CID 168711370
3-bromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168508998
1-(5-acetyl-2-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662051

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one?
The IUPAC name of 1-(4-acetyl-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one (CID 168507052) is 1-(4-acetyl-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(4-acetyl-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(4-acetyl-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one is CC(=O)c1ccc(N2CC(CCl)CC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-acetyl-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one?
The InChIKey is BDQIOGSMHNNBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O4/c1-8(17)10-2-3-11(12(5-10)16(19)20)15-7-9(6-14)4-13(15)18/h2-3,5,9H,4,6-7H2,1H3.
What are the key properties of 1-(4-acetyl-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one?
1-(4-acetyl-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one has a molecular weight of 296.71 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one is sourced from PubChem (CID 168507052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).