1-(2-bromo-3,4-dimethyl-6-nitrophenyl)pyrrolidine

C12H15BrN2O2 — CID 168513229

IUPAC1-(2-bromo-3,4-dimethyl-6-nitrophenyl)pyrrolidine
SMILESCc1cc([N+](=O)[O-])c(N2CCCC2)c(Br)c1C
InChIInChI=1S/C12H15BrN2O2/c1-8-7-10(15(16)17)12(11(13)9(8)2)14-5-3-4-6-14/h7H,3-6H2,1-2H3
InChIKeyNPFKDDDOADVBOF-UHFFFAOYSA-N
MW299.17 g/mol
LogP3.57
Rot. Bonds2

About 1-(2-bromo-3,4-dimethyl-6-nitrophenyl)pyrrolidine

1-(2-bromo-3,4-dimethyl-6-nitrophenyl)pyrrolidine (PubChem CID 168513229) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 1-(2-bromo-3,4-dimethyl-6-nitrophenyl)pyrrolidine.

Molecular Properties

Compound Name1-(2-bromo-3,4-dimethyl-6-nitrophenyl)pyrrolidine
PubChem CID168513229
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name1-(2-bromo-3,4-dimethyl-6-nitrophenyl)pyrrolidine
SMILESCc1cc([N+](=O)[O-])c(N2CCCC2)c(Br)c1C
InChIInChI=1S/C12H15BrN2O2/c1-8-7-10(15(16)17)12(11(13)9(8)2)14-5-3-4-6-14/h7H,3-6H2,1-2H3
InChIKeyNPFKDDDOADVBOF-UHFFFAOYSA-N
XLogP3.57
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 53.57
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'}

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Related Compounds

1-(3,4-dimethyl-2,6-dinitrophenyl)piperidine
CID 12767694
1-(4-bromo-2-methyl-6-nitrophenyl)piperidine
CID 151284245
1-(2-bromo-3,4-difluoro-6-nitrophenyl)pyrrolidine
CID 168515363
1-(5-bromo-4-methyl-2-nitrophenyl)pyrrolidine
CID 139034981
3,5-dinitro-4-pyrrolidin-1-ylbenzoic acid
CID 12005642
1-(3-methyl-4-nitrophenyl)azepane
CID 23103808
2-bromo-6-chloro-3-(4-methylpiperazin-1-yl)-4-nitroaniline
CID 50881285
1-[2-bromo-6-nitro-4-(trifluoromethoxy)phenyl]pyrrolidine
CID 168512262
3-bromo-2,4-dimethyl-6-nitroaniline
CID 5197660
N-(2-methyl-4-nitro-5-pyrrolidin-1-ylphenyl)acetamide
CID 540733
(E)-2-(2-bromo-3,4-dimethyl-6-nitrophenyl)-N,N-dimethylethenamine
CID 134325904
4-(azepan-1-yl)-5,7-dinitro-2,1,3-benzoxadiazole
CID 2836575

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,4-dimethyl-6-nitrophenyl)pyrrolidine?
The IUPAC name of 1-(2-bromo-3,4-dimethyl-6-nitrophenyl)pyrrolidine (CID 168513229) is 1-(2-bromo-3,4-dimethyl-6-nitrophenyl)pyrrolidine.
What is the SMILES notation for 1-(2-bromo-3,4-dimethyl-6-nitrophenyl)pyrrolidine?
The canonical SMILES for 1-(2-bromo-3,4-dimethyl-6-nitrophenyl)pyrrolidine is Cc1cc([N+](=O)[O-])c(N2CCCC2)c(Br)c1C.
What is the InChIKey of 1-(2-bromo-3,4-dimethyl-6-nitrophenyl)pyrrolidine?
The InChIKey is NPFKDDDOADVBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c1-8-7-10(15(16)17)12(11(13)9(8)2)14-5-3-4-6-14/h7H,3-6H2,1-2H3.
What are the key properties of 1-(2-bromo-3,4-dimethyl-6-nitrophenyl)pyrrolidine?
1-(2-bromo-3,4-dimethyl-6-nitrophenyl)pyrrolidine has a molecular weight of 299.17 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,4-dimethyl-6-nitrophenyl)pyrrolidine is sourced from PubChem (CID 168513229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).