5-bromo-4-fluoro-2-nitroaniline;tert-butyl pyrrolidine-1-carboxylate

C15H21BrFN3O4 — CID 155729383

IUPAC5-bromo-4-fluoro-2-nitroaniline;tert-butyl pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1.Nc1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H17NO2.C6H4BrFN2O2/c1-9(2,3)12-8(11)10-6-4-5-7-10;7-3-1-5(9)6(10(11)12)2-4(3)8/h4-7H2,1-3H3;1-2H,9H2
InChIKeyCBZVQBUPMGQDLP-UHFFFAOYSA-N
MW406.25 g/mol
LogP4.10
Rot. Bonds1

About 5-bromo-4-fluoro-2-nitroaniline;tert-butyl pyrrolidine-1-carboxylate

5-bromo-4-fluoro-2-nitroaniline;tert-butyl pyrrolidine-1-carboxylate (PubChem CID 155729383) has the molecular formula C15H21BrFN3O4 and a molecular weight of 406.25 g/mol. Its IUPAC name is 5-bromo-4-fluoro-2-nitroaniline;tert-butyl pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name5-bromo-4-fluoro-2-nitroaniline;tert-butyl pyrrolidine-1-carboxylate
PubChem CID155729383
Molecular FormulaC15H21BrFN3O4
Molecular Weight406.25 g/mol
Exact Mass405.07
IUPAC Name5-bromo-4-fluoro-2-nitroaniline;tert-butyl pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1.Nc1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H17NO2.C6H4BrFN2O2/c1-9(2,3)12-8(11)10-6-4-5-7-10;7-3-1-5(9)6(10(11)12)2-4(3)8/h4-7H2,1-3H3;1-2H,9H2
InChIKeyCBZVQBUPMGQDLP-UHFFFAOYSA-N
XLogP4.10
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.25
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 21462602
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-fluoro-2-nitroaniline;tert-butyl pyrrolidine-1-carboxylate?
The IUPAC name of 5-bromo-4-fluoro-2-nitroaniline;tert-butyl pyrrolidine-1-carboxylate (CID 155729383) is 5-bromo-4-fluoro-2-nitroaniline;tert-butyl pyrrolidine-1-carboxylate.
What is the SMILES notation for 5-bromo-4-fluoro-2-nitroaniline;tert-butyl pyrrolidine-1-carboxylate?
The canonical SMILES for 5-bromo-4-fluoro-2-nitroaniline;tert-butyl pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1.Nc1cc(Br)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-4-fluoro-2-nitroaniline;tert-butyl pyrrolidine-1-carboxylate?
The InChIKey is CBZVQBUPMGQDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2.C6H4BrFN2O2/c1-9(2,3)12-8(11)10-6-4-5-7-10;7-3-1-5(9)6(10(11)12)2-4(3)8/h4-7H2,1-3H3;1-2H,9H2.
What are the key properties of 5-bromo-4-fluoro-2-nitroaniline;tert-butyl pyrrolidine-1-carboxylate?
5-bromo-4-fluoro-2-nitroaniline;tert-butyl pyrrolidine-1-carboxylate has a molecular weight of 406.25 g/mol, XLogP of 4.10, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-fluoro-2-nitroaniline;tert-butyl pyrrolidine-1-carboxylate is sourced from PubChem (CID 155729383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).