(1R,4R)-N-(4-bromo-3-nitrophenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide

C13H14BrN3O3 — CID 98342299

IUPAC(1R,4R)-N-(4-bromo-3-nitrophenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ccc(Br)c([N+](=O)[O-])c1)N1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C13H14BrN3O3/c14-11-4-2-9(6-12(11)17(19)20)15-13(18)16-7-8-1-3-10(16)5-8/h2,4,6,8,10H,1,3,5,7H2,(H,15,18)/t8-,10-/m1/s1
InChIKeyOVGOIGDAFZOGBD-PSASIEDQSA-N
MW340.18 g/mol
LogP3.37
Rot. Bonds2

About (1R,4R)-N-(4-bromo-3-nitrophenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide

(1R,4R)-N-(4-bromo-3-nitrophenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 98342299) has the molecular formula C13H14BrN3O3 and a molecular weight of 340.18 g/mol. Its IUPAC name is (1R,4R)-N-(4-bromo-3-nitrophenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,4R)-N-(4-bromo-3-nitrophenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID98342299
Molecular FormulaC13H14BrN3O3
Molecular Weight340.18 g/mol
Exact Mass339.02
IUPAC Name(1R,4R)-N-(4-bromo-3-nitrophenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ccc(Br)c([N+](=O)[O-])c1)N1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C13H14BrN3O3/c14-11-4-2-9(6-12(11)17(19)20)15-13(18)16-7-8-1-3-10(16)5-8/h2,4,6,8,10H,1,3,5,7H2,(H,15,18)/t8-,10-/m1/s1
InChIKeyOVGOIGDAFZOGBD-PSASIEDQSA-N
XLogP3.37
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 53.37
H-Bond Donors ≤ 51
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

(1S,4S)-N-(4-bromo-3-methoxyphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 98345787
2-azabicyclo[2.2.1]heptan-2-yl-[5-(ethylamino)-2-nitrophenyl]methanone
CID 62174045
(5-amino-2-nitrophenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone
CID 62159561
1-(4-bromo-3-nitrophenyl)-3-cyclohexylurea
CID 115766145
methyl N-(4-bromo-3-nitrophenyl)carbamate
CID 116656693
N-[3-(butanoylamino)phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 156607608
3-amino-N-(4-bromo-3-nitrophenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 79759975
2-azabicyclo[2.2.1]heptan-2-yl-(2,5-difluoro-4-nitrophenyl)methanone
CID 115736182
N-(4-bromo-3-nitrophenyl)-3-piperidin-4-ylpropanamide
CID 79758410
propan-2-yl N-(4-bromo-3-nitrophenyl)carbamate
CID 116656691
N-(4-bromo-3-nitrophenyl)-2-(prop-2-enylamino)acetamide
CID 79768241
2-[5-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)-2-pyridinyl]acetic acid
CID 107340584

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-N-(4-bromo-3-nitrophenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,4R)-N-(4-bromo-3-nitrophenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide (CID 98342299) is (1R,4R)-N-(4-bromo-3-nitrophenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,4R)-N-(4-bromo-3-nitrophenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,4R)-N-(4-bromo-3-nitrophenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide is O=C(Nc1ccc(Br)c([N+](=O)[O-])c1)N1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of (1R,4R)-N-(4-bromo-3-nitrophenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is OVGOIGDAFZOGBD-PSASIEDQSA-N. The full InChI is InChI=1S/C13H14BrN3O3/c14-11-4-2-9(6-12(11)17(19)20)15-13(18)16-7-8-1-3-10(16)5-8/h2,4,6,8,10H,1,3,5,7H2,(H,15,18)/t8-,10-/m1/s1.
What are the key properties of (1R,4R)-N-(4-bromo-3-nitrophenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
(1R,4R)-N-(4-bromo-3-nitrophenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 340.18 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-N-(4-bromo-3-nitrophenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 98342299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).