4-(5-bromo-2-nitroanilino)-1-cyclopropylpyrrolidin-2-one

C13H14BrN3O3 — CID 133368608

IUPAC4-(5-bromo-2-nitroanilino)-1-cyclopropylpyrrolidin-2-one
SMILESO=C1CC(Nc2cc(Br)ccc2[N+](=O)[O-])CN1C1CC1
InChIInChI=1S/C13H14BrN3O3/c14-8-1-4-12(17(19)20)11(5-8)15-9-6-13(18)16(7-9)10-2-3-10/h1,4-5,9-10,15H,2-3,6-7H2
InChIKeyGCOIQSXHEHQGTP-UHFFFAOYSA-N
MW340.18 g/mol
LogP2.53
Rot. Bonds4

About 4-(5-bromo-2-nitroanilino)-1-cyclopropylpyrrolidin-2-one

4-(5-bromo-2-nitroanilino)-1-cyclopropylpyrrolidin-2-one (PubChem CID 133368608) has the molecular formula C13H14BrN3O3 and a molecular weight of 340.18 g/mol. Its IUPAC name is 4-(5-bromo-2-nitroanilino)-1-cyclopropylpyrrolidin-2-one.

Molecular Properties

Compound Name4-(5-bromo-2-nitroanilino)-1-cyclopropylpyrrolidin-2-one
PubChem CID133368608
Molecular FormulaC13H14BrN3O3
Molecular Weight340.18 g/mol
Exact Mass339.02
IUPAC Name4-(5-bromo-2-nitroanilino)-1-cyclopropylpyrrolidin-2-one
SMILESO=C1CC(Nc2cc(Br)ccc2[N+](=O)[O-])CN1C1CC1
InChIInChI=1S/C13H14BrN3O3/c14-8-1-4-12(17(19)20)11(5-8)15-9-6-13(18)16(7-9)10-2-3-10/h1,4-5,9-10,15H,2-3,6-7H2
InChIKeyGCOIQSXHEHQGTP-UHFFFAOYSA-N
XLogP2.53
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 52.53
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-(5-bromo-2-nitrophenyl)thian-4-amine
CID 113260841
5-bromo-N-cyclopent-3-en-1-yl-2-nitroaniline
CID 115715250
1-cyclopropyl-4-[(5-nitroquinolin-8-yl)amino]pyrrolidin-2-one
CID 133357470
5-(5-bromo-2-nitroanilino)piperidin-2-one
CID 65343295
4-chloro-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]benzonitrile
CID 133357287
5-bromo-N-(2-methylcyclopropyl)-2-nitroaniline
CID 65341327
tert-butyl 3-(5-bromo-2-nitroanilino)piperidine-1-carboxylate
CID 175907285
5-bromo-N-(2-methylcyclohexyl)-2-nitroaniline
CID 65341912
N-(5-bromo-2-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine
CID 133377759
5-bromo-N-(cyclopropylmethyl)-2-nitroaniline
CID 65341443
N-(5-bromo-2-nitrophenyl)-1-(6-methyl-2-pyridinyl)piperidin-4-amine
CID 133394005
5-bromo-N-(2,3-dimethylcyclohexyl)-2-nitroaniline
CID 65341865

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-nitroanilino)-1-cyclopropylpyrrolidin-2-one?
The IUPAC name of 4-(5-bromo-2-nitroanilino)-1-cyclopropylpyrrolidin-2-one (CID 133368608) is 4-(5-bromo-2-nitroanilino)-1-cyclopropylpyrrolidin-2-one.
What is the SMILES notation for 4-(5-bromo-2-nitroanilino)-1-cyclopropylpyrrolidin-2-one?
The canonical SMILES for 4-(5-bromo-2-nitroanilino)-1-cyclopropylpyrrolidin-2-one is O=C1CC(Nc2cc(Br)ccc2[N+](=O)[O-])CN1C1CC1.
What is the InChIKey of 4-(5-bromo-2-nitroanilino)-1-cyclopropylpyrrolidin-2-one?
The InChIKey is GCOIQSXHEHQGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3/c14-8-1-4-12(17(19)20)11(5-8)15-9-6-13(18)16(7-9)10-2-3-10/h1,4-5,9-10,15H,2-3,6-7H2.
What are the key properties of 4-(5-bromo-2-nitroanilino)-1-cyclopropylpyrrolidin-2-one?
4-(5-bromo-2-nitroanilino)-1-cyclopropylpyrrolidin-2-one has a molecular weight of 340.18 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-nitroanilino)-1-cyclopropylpyrrolidin-2-one is sourced from PubChem (CID 133368608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).