2-(2-bromo-5-methoxy-4-nitrophenyl)-1-tert-butylpyrrolidine

C15H21BrN2O3 — CID 175587526

IUPAC2-(2-bromo-5-methoxy-4-nitrophenyl)-1-tert-butylpyrrolidine
SMILESCOc1cc(C2CCCN2C(C)(C)C)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21BrN2O3/c1-15(2,3)17-7-5-6-12(17)10-8-14(21-4)13(18(19)20)9-11(10)16/h8-9,12H,5-7H2,1-4H3
InChIKeyAXNVJKIDEXEMNO-UHFFFAOYSA-N
MW357.25 g/mol
LogP4.30
Rot. Bonds3

About 2-(2-bromo-5-methoxy-4-nitrophenyl)-1-tert-butylpyrrolidine

2-(2-bromo-5-methoxy-4-nitrophenyl)-1-tert-butylpyrrolidine (PubChem CID 175587526) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 2-(2-bromo-5-methoxy-4-nitrophenyl)-1-tert-butylpyrrolidine.

Molecular Properties

Compound Name2-(2-bromo-5-methoxy-4-nitrophenyl)-1-tert-butylpyrrolidine
PubChem CID175587526
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name2-(2-bromo-5-methoxy-4-nitrophenyl)-1-tert-butylpyrrolidine
SMILESCOc1cc(C2CCCN2C(C)(C)C)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21BrN2O3/c1-15(2,3)17-7-5-6-12(17)10-8-14(21-4)13(18(19)20)9-11(10)16/h8-9,12H,5-7H2,1-4H3
InChIKeyAXNVJKIDEXEMNO-UHFFFAOYSA-N
XLogP4.30
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 54.30
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'}

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Related Compounds

1-(2-bromo-5-methoxy-4-nitrophenyl)pyrrolidine
CID 169490477
1-(2-bromo-5-methoxy-4-nitrophenyl)-3-methylpiperidine
CID 169490487
7-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-2,7-diazaspiro[3.5]nonane
CID 154588578
1-(2-chloro-5-methoxy-4-nitrophenyl)piperidin-4-ol
CID 130270921
(3aS,6aR)-5-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 167322894
1-[(2S)-1-(4-bromo-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 126667087
2-(2-bromo-5-methoxy-4-nitrophenyl)acetonitrile
CID 171008287
(3R)-1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-amine
CID 107260557
2-bromo-4-methoxy-5-nitrobenzenesulfonyl chloride
CID 171005589
1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-4-amine
CID 107260420
methyl 2-[1-(3-methoxy-4-nitrophenyl)piperidin-3-yl]-2-methylpropanoate
CID 133444504
4-(4-bromo-5-methoxy-2-nitrophenyl)piperazine-1-carbaldehyde
CID 155146931

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-methoxy-4-nitrophenyl)-1-tert-butylpyrrolidine?
The IUPAC name of 2-(2-bromo-5-methoxy-4-nitrophenyl)-1-tert-butylpyrrolidine (CID 175587526) is 2-(2-bromo-5-methoxy-4-nitrophenyl)-1-tert-butylpyrrolidine.
What is the SMILES notation for 2-(2-bromo-5-methoxy-4-nitrophenyl)-1-tert-butylpyrrolidine?
The canonical SMILES for 2-(2-bromo-5-methoxy-4-nitrophenyl)-1-tert-butylpyrrolidine is COc1cc(C2CCCN2C(C)(C)C)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-(2-bromo-5-methoxy-4-nitrophenyl)-1-tert-butylpyrrolidine?
The InChIKey is AXNVJKIDEXEMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-15(2,3)17-7-5-6-12(17)10-8-14(21-4)13(18(19)20)9-11(10)16/h8-9,12H,5-7H2,1-4H3.
What are the key properties of 2-(2-bromo-5-methoxy-4-nitrophenyl)-1-tert-butylpyrrolidine?
2-(2-bromo-5-methoxy-4-nitrophenyl)-1-tert-butylpyrrolidine has a molecular weight of 357.25 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-methoxy-4-nitrophenyl)-1-tert-butylpyrrolidine is sourced from PubChem (CID 175587526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).