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

C12H11BrN2O4 — CID 63100807

IUPAC1-(2-bromo-5-nitrobenzoyl)-4-methylpyrrolidin-2-one
SMILESCC1CC(=O)N(C(=O)c2cc([N+](=O)[O-])ccc2Br)C1
InChIInChI=1S/C12H11BrN2O4/c1-7-4-11(16)14(6-7)12(17)9-5-8(15(18)19)2-3-10(9)13/h2-3,5,7H,4,6H2,1H3
InChIKeyFZHNCJCHPZKZMD-UHFFFAOYSA-N
MW327.13 g/mol
LogP2.37
Rot. Bonds2

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

1-(2-bromo-5-nitrobenzoyl)-4-methylpyrrolidin-2-one (PubChem CID 63100807) has the molecular formula C12H11BrN2O4 and a molecular weight of 327.13 g/mol. Its IUPAC name is 1-(2-bromo-5-nitrobenzoyl)-4-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-bromo-5-nitrobenzoyl)-4-methylpyrrolidin-2-one
PubChem CID63100807
Molecular FormulaC12H11BrN2O4
Molecular Weight327.13 g/mol
Exact Mass325.99
IUPAC Name1-(2-bromo-5-nitrobenzoyl)-4-methylpyrrolidin-2-one
SMILESCC1CC(=O)N(C(=O)c2cc([N+](=O)[O-])ccc2Br)C1
InChIInChI=1S/C12H11BrN2O4/c1-7-4-11(16)14(6-7)12(17)9-5-8(15(18)19)2-3-10(9)13/h2-3,5,7H,4,6H2,1H3
InChIKeyFZHNCJCHPZKZMD-UHFFFAOYSA-N
XLogP2.37
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.13
LogP ≤ 52.37
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

1-(5-chloro-2-nitrobenzoyl)-4-methylpyrrolidin-2-one
CID 63101456
4-(2-bromo-5-nitrobenzoyl)-3-methylpiperazine-2,6-dione
CID 66061545
[(3S)-3-aminopyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 113282398
(2-bromo-5-nitrophenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 113253892
1-(2-bromo-5-nitrobenzoyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102775325
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 114960224
[2-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 103440998
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 80503915
(3R)-1-(2-bromo-5-nitrobenzoyl)piperidine-3-carboxylic acid
CID 81128052
2-(4-methyl-2,6-dioxopiperidin-1-yl)-4-nitrobenzoic acid
CID 63110711
(2-bromo-5-nitrophenyl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304434
(2-bromo-5-nitrophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 63634493

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-nitrobenzoyl)-4-methylpyrrolidin-2-one?
The IUPAC name of 1-(2-bromo-5-nitrobenzoyl)-4-methylpyrrolidin-2-one (CID 63100807) is 1-(2-bromo-5-nitrobenzoyl)-4-methylpyrrolidin-2-one.
What is the SMILES notation for 1-(2-bromo-5-nitrobenzoyl)-4-methylpyrrolidin-2-one?
The canonical SMILES for 1-(2-bromo-5-nitrobenzoyl)-4-methylpyrrolidin-2-one is CC1CC(=O)N(C(=O)c2cc([N+](=O)[O-])ccc2Br)C1.
What is the InChIKey of 1-(2-bromo-5-nitrobenzoyl)-4-methylpyrrolidin-2-one?
The InChIKey is FZHNCJCHPZKZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O4/c1-7-4-11(16)14(6-7)12(17)9-5-8(15(18)19)2-3-10(9)13/h2-3,5,7H,4,6H2,1H3.
What are the key properties of 1-(2-bromo-5-nitrobenzoyl)-4-methylpyrrolidin-2-one?
1-(2-bromo-5-nitrobenzoyl)-4-methylpyrrolidin-2-one has a molecular weight of 327.13 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-nitrobenzoyl)-4-methylpyrrolidin-2-one is sourced from PubChem (CID 63100807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).