1-(5-chloro-2-nitrobenzoyl)-4-methylpyrrolidin-2-one

C12H11ClN2O4 — CID 63101456

IUPAC1-(5-chloro-2-nitrobenzoyl)-4-methylpyrrolidin-2-one
SMILESCC1CC(=O)N(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C12H11ClN2O4/c1-7-4-11(16)14(6-7)12(17)9-5-8(13)2-3-10(9)15(18)19/h2-3,5,7H,4,6H2,1H3
InChIKeyLMWYURXRSDNQQR-UHFFFAOYSA-N
MW282.68 g/mol
LogP2.26
Rot. Bonds2

About 1-(5-chloro-2-nitrobenzoyl)-4-methylpyrrolidin-2-one

1-(5-chloro-2-nitrobenzoyl)-4-methylpyrrolidin-2-one (PubChem CID 63101456) has the molecular formula C12H11ClN2O4 and a molecular weight of 282.68 g/mol. Its IUPAC name is 1-(5-chloro-2-nitrobenzoyl)-4-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-chloro-2-nitrobenzoyl)-4-methylpyrrolidin-2-one
PubChem CID63101456
Molecular FormulaC12H11ClN2O4
Molecular Weight282.68 g/mol
Exact Mass282.04
IUPAC Name1-(5-chloro-2-nitrobenzoyl)-4-methylpyrrolidin-2-one
SMILESCC1CC(=O)N(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C12H11ClN2O4/c1-7-4-11(16)14(6-7)12(17)9-5-8(13)2-3-10(9)15(18)19/h2-3,5,7H,4,6H2,1H3
InChIKeyLMWYURXRSDNQQR-UHFFFAOYSA-N
XLogP2.26
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.68
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone
CID 5105037
(5-chloro-2-nitrophenyl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 1220180
(5-chloro-2-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone
CID 115611698
1-(2-bromo-5-nitrobenzoyl)-4-methylpyrrolidin-2-one
CID 63100807
(3-chloro-4-methylpiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone
CID 102961536
(5-chloro-2-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900209
(5-chloro-2-nitrophenyl)-(4-methylazepan-1-yl)methanone
CID 62045948
(5-chloro-2-nitrophenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 79026023
1-(5-fluoro-2-nitrobenzoyl)-4-propylpyrrolidin-2-one
CID 104511682
(5-chloro-2-nitrophenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102677692
(5-chloro-2-nitrophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62974499
(5-chloro-2-nitrophenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 63634656

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-nitrobenzoyl)-4-methylpyrrolidin-2-one?
The IUPAC name of 1-(5-chloro-2-nitrobenzoyl)-4-methylpyrrolidin-2-one (CID 63101456) is 1-(5-chloro-2-nitrobenzoyl)-4-methylpyrrolidin-2-one.
What is the SMILES notation for 1-(5-chloro-2-nitrobenzoyl)-4-methylpyrrolidin-2-one?
The canonical SMILES for 1-(5-chloro-2-nitrobenzoyl)-4-methylpyrrolidin-2-one is CC1CC(=O)N(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])C1.
What is the InChIKey of 1-(5-chloro-2-nitrobenzoyl)-4-methylpyrrolidin-2-one?
The InChIKey is LMWYURXRSDNQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O4/c1-7-4-11(16)14(6-7)12(17)9-5-8(13)2-3-10(9)15(18)19/h2-3,5,7H,4,6H2,1H3.
What are the key properties of 1-(5-chloro-2-nitrobenzoyl)-4-methylpyrrolidin-2-one?
1-(5-chloro-2-nitrobenzoyl)-4-methylpyrrolidin-2-one has a molecular weight of 282.68 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-nitrobenzoyl)-4-methylpyrrolidin-2-one is sourced from PubChem (CID 63101456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).