2-(5-bromo-2-nitrophenyl)-5-methyl-2-azabicyclo[3.1.1]heptane

C13H15BrN2O2 — CID 178002302

IUPAC2-(5-bromo-2-nitrophenyl)-5-methyl-2-azabicyclo[3.1.1]heptane
SMILESCC12CCN(c3cc(Br)ccc3[N+](=O)[O-])C(C1)C2
InChIInChI=1S/C13H15BrN2O2/c1-13-4-5-15(10(7-13)8-13)12-6-9(14)2-3-11(12)16(17)18/h2-3,6,10H,4-5,7-8H2,1H3
InChIKeySVSHGOJLZFRLKF-UHFFFAOYSA-N
MW311.18 g/mol
LogP3.74
Rot. Bonds2

About 2-(5-bromo-2-nitrophenyl)-5-methyl-2-azabicyclo[3.1.1]heptane

2-(5-bromo-2-nitrophenyl)-5-methyl-2-azabicyclo[3.1.1]heptane (PubChem CID 178002302) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 2-(5-bromo-2-nitrophenyl)-5-methyl-2-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name2-(5-bromo-2-nitrophenyl)-5-methyl-2-azabicyclo[3.1.1]heptane
PubChem CID178002302
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name2-(5-bromo-2-nitrophenyl)-5-methyl-2-azabicyclo[3.1.1]heptane
SMILESCC12CCN(c3cc(Br)ccc3[N+](=O)[O-])C(C1)C2
InChIInChI=1S/C13H15BrN2O2/c1-13-4-5-15(10(7-13)8-13)12-6-9(14)2-3-11(12)16(17)18/h2-3,6,10H,4-5,7-8H2,1H3
InChIKeySVSHGOJLZFRLKF-UHFFFAOYSA-N
XLogP3.74
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.74
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

(1S,4S)-2-(5-bromo-2-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane
CID 153336540
4-(5-bromo-2-nitrophenyl)morpholine
CID 71651965
[1-(5-bromo-2-nitrophenyl)-4-ethylpiperidin-2-yl]methanamine
CID 103353763
methyl 4-(5-bromo-2-nitrophenyl)morpholine-3-carboxylate
CID 104775288
1-(5-bromo-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427647
1-(5-bromo-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid
CID 65341905
1-(5-bromo-2-nitrophenyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 65341387
1-[1-(5-bromo-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 65343117
1-(5-bromo-2-nitrophenyl)-3-methylpiperidin-4-amine
CID 79867412
1-(4-bromo-2-nitrophenyl)-6,6-dimethyl-1,3-diazinan-2-one
CID 171846451
1-(4-bromo-2-nitrophenyl)-3,3-difluoropyrrolidine
CID 86810728
4-(4-bromo-2-nitrophenyl)-3,3-dimethylpiperazin-2-one
CID 63600740

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-nitrophenyl)-5-methyl-2-azabicyclo[3.1.1]heptane?
The IUPAC name of 2-(5-bromo-2-nitrophenyl)-5-methyl-2-azabicyclo[3.1.1]heptane (CID 178002302) is 2-(5-bromo-2-nitrophenyl)-5-methyl-2-azabicyclo[3.1.1]heptane.
What is the SMILES notation for 2-(5-bromo-2-nitrophenyl)-5-methyl-2-azabicyclo[3.1.1]heptane?
The canonical SMILES for 2-(5-bromo-2-nitrophenyl)-5-methyl-2-azabicyclo[3.1.1]heptane is CC12CCN(c3cc(Br)ccc3[N+](=O)[O-])C(C1)C2.
What is the InChIKey of 2-(5-bromo-2-nitrophenyl)-5-methyl-2-azabicyclo[3.1.1]heptane?
The InChIKey is SVSHGOJLZFRLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-13-4-5-15(10(7-13)8-13)12-6-9(14)2-3-11(12)16(17)18/h2-3,6,10H,4-5,7-8H2,1H3.
What are the key properties of 2-(5-bromo-2-nitrophenyl)-5-methyl-2-azabicyclo[3.1.1]heptane?
2-(5-bromo-2-nitrophenyl)-5-methyl-2-azabicyclo[3.1.1]heptane has a molecular weight of 311.18 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-nitrophenyl)-5-methyl-2-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 178002302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).