1-(4-bromo-2-nitrophenyl)-2-propan-2-ylpyrrolidine

C13H17BrN2O2 — CID 62897062

IUPAC1-(4-bromo-2-nitrophenyl)-2-propan-2-ylpyrrolidine
SMILESCC(C)C1CCCN1c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17BrN2O2/c1-9(2)11-4-3-7-15(11)12-6-5-10(14)8-13(12)16(17)18/h5-6,8-9,11H,3-4,7H2,1-2H3
InChIKeyPQDFPNYIMWCSRL-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.98
Rot. Bonds3

About 1-(4-bromo-2-nitrophenyl)-2-propan-2-ylpyrrolidine

1-(4-bromo-2-nitrophenyl)-2-propan-2-ylpyrrolidine (PubChem CID 62897062) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 1-(4-bromo-2-nitrophenyl)-2-propan-2-ylpyrrolidine.

Molecular Properties

Compound Name1-(4-bromo-2-nitrophenyl)-2-propan-2-ylpyrrolidine
PubChem CID62897062
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name1-(4-bromo-2-nitrophenyl)-2-propan-2-ylpyrrolidine
SMILESCC(C)C1CCCN1c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17BrN2O2/c1-9(2)11-4-3-7-15(11)12-6-5-10(14)8-13(12)16(17)18/h5-6,8-9,11H,3-4,7H2,1-2H3
InChIKeyPQDFPNYIMWCSRL-UHFFFAOYSA-N
XLogP3.98
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-bromo-2-nitrophenyl)-2-propan-2-ylpyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-nitro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone
CID 47417225
1-[1-(4-methyl-2-nitrophenyl)piperidin-2-yl]ethanamine
CID 63255659
1-[[1-(4-bromo-2-nitrophenyl)pyrrolidin-2-yl]methyl]imidazole
CID 133336652
1-(4-bromo-2-nitrophenyl)-2-pyrrolidin-2-ylpiperidine
CID 63254283
3-[1-(4-bromo-2-nitrophenyl)pyrrolidin-2-yl]pyridine
CID 60699203
1-(4-bromo-2-nitrophenyl)piperidin-3-ol
CID 55362682
1-(4-bromo-2-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776564
2-(4-bromo-2-nitrophenyl)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 78992221
(2S)-1-(4-methylsulfonyl-2-nitrophenyl)-2-[(1S)-1-phenylpropyl]pyrrolidine
CID 95764746
1-[1-(5-fluoro-2-nitrophenyl)piperidin-2-yl]ethanamine
CID 63256055
1-[1-(4-bromo-2-nitrophenyl)pyrrolidin-3-yl]piperidine
CID 63175015
1-(4-bromo-2-nitrophenyl)-3-tert-butylpyrrolidine
CID 113418501

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-nitrophenyl)-2-propan-2-ylpyrrolidine?
The IUPAC name of 1-(4-bromo-2-nitrophenyl)-2-propan-2-ylpyrrolidine (CID 62897062) is 1-(4-bromo-2-nitrophenyl)-2-propan-2-ylpyrrolidine.
What is the SMILES notation for 1-(4-bromo-2-nitrophenyl)-2-propan-2-ylpyrrolidine?
The canonical SMILES for 1-(4-bromo-2-nitrophenyl)-2-propan-2-ylpyrrolidine is CC(C)C1CCCN1c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-bromo-2-nitrophenyl)-2-propan-2-ylpyrrolidine?
The InChIKey is PQDFPNYIMWCSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-9(2)11-4-3-7-15(11)12-6-5-10(14)8-13(12)16(17)18/h5-6,8-9,11H,3-4,7H2,1-2H3.
What are the key properties of 1-(4-bromo-2-nitrophenyl)-2-propan-2-ylpyrrolidine?
1-(4-bromo-2-nitrophenyl)-2-propan-2-ylpyrrolidine has a molecular weight of 313.19 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-nitrophenyl)-2-propan-2-ylpyrrolidine is sourced from PubChem (CID 62897062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).