(1S,4S)-2-(5-bromo-2-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane

C11H12BrN3O2 — CID 153336540

IUPAC(1S,4S)-2-(5-bromo-2-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESO=[N+]([O-])c1ccc(Br)cc1N1C[C@@H]2C[C@H]1CN2
InChIInChI=1S/C11H12BrN3O2/c12-7-1-2-10(15(16)17)11(3-7)14-6-8-4-9(14)5-13-8/h1-3,8-9,13H,4-6H2/t8-,9-/m0/s1
InChIKeySOBPFSVTVMAXCW-IUCAKERBSA-N
MW298.14 g/mol
LogP1.91
Rot. Bonds2

About (1S,4S)-2-(5-bromo-2-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-(5-bromo-2-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 153336540) has the molecular formula C11H12BrN3O2 and a molecular weight of 298.14 g/mol. Its IUPAC name is (1S,4S)-2-(5-bromo-2-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-(5-bromo-2-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane
PubChem CID153336540
Molecular FormulaC11H12BrN3O2
Molecular Weight298.14 g/mol
Exact Mass297.01
IUPAC Name(1S,4S)-2-(5-bromo-2-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESO=[N+]([O-])c1ccc(Br)cc1N1C[C@@H]2C[C@H]1CN2
InChIInChI=1S/C11H12BrN3O2/c12-7-1-2-10(15(16)17)11(3-7)14-6-8-4-9(14)5-13-8/h1-3,8-9,13H,4-6H2/t8-,9-/m0/s1
InChIKeySOBPFSVTVMAXCW-IUCAKERBSA-N
XLogP1.91
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 51.91
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

1-(5-bromo-2-nitrophenyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 65341387
(4aS,7aS)-6-(5-bromo-2-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683978
2-(5-bromo-2-nitrophenyl)-5-methyl-2-azabicyclo[3.1.1]heptane
CID 178002302
1-(5-bromo-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427647
2-(2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane
CID 4152786
5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 67115047
4-(5-bromo-2-nitrophenyl)morpholine
CID 71651965
[1-(5-bromo-2-nitrophenyl)-4-ethylpiperidin-2-yl]methanamine
CID 103353763
(1S,4S)-2-(5-bromo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane
CID 12016225
1-(5-bromo-2-nitrophenyl)-3-methylpiperidin-4-amine
CID 79867412
(E)-but-2-enedioic acid;2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-nitroquinoline
CID 161274784
methyl 4-(5-bromo-2-nitrophenyl)morpholine-3-carboxylate
CID 104775288

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-(5-bromo-2-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-(5-bromo-2-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane (CID 153336540) is (1S,4S)-2-(5-bromo-2-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-(5-bromo-2-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-(5-bromo-2-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane is O=[N+]([O-])c1ccc(Br)cc1N1C[C@@H]2C[C@H]1CN2.
What is the InChIKey of (1S,4S)-2-(5-bromo-2-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is SOBPFSVTVMAXCW-IUCAKERBSA-N. The full InChI is InChI=1S/C11H12BrN3O2/c12-7-1-2-10(15(16)17)11(3-7)14-6-8-4-9(14)5-13-8/h1-3,8-9,13H,4-6H2/t8-,9-/m0/s1.
What are the key properties of (1S,4S)-2-(5-bromo-2-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-(5-bromo-2-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 298.14 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(5-bromo-2-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 153336540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).