3-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyridin-4-amine

C11H12BrN3O3 — CID 103878152

IUPAC3-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyridin-4-amine
SMILESO=[N+]([O-])c1cncc(Br)c1NC1CC2CCC1O2
InChIInChI=1S/C11H12BrN3O3/c12-7-4-13-5-9(15(16)17)11(7)14-8-3-6-1-2-10(8)18-6/h4-6,8,10H,1-3H2,(H,13,14)
InChIKeyOZMSHXCSPDMJNO-UHFFFAOYSA-N
MW314.14 g/mol
LogP2.48
Rot. Bonds3

About 3-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyridin-4-amine

3-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyridin-4-amine (PubChem CID 103878152) has the molecular formula C11H12BrN3O3 and a molecular weight of 314.14 g/mol. Its IUPAC name is 3-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyridin-4-amine.

Molecular Properties

Compound Name3-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyridin-4-amine
PubChem CID103878152
Molecular FormulaC11H12BrN3O3
Molecular Weight314.14 g/mol
Exact Mass313.01
IUPAC Name3-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyridin-4-amine
SMILESO=[N+]([O-])c1cncc(Br)c1NC1CC2CCC1O2
InChIInChI=1S/C11H12BrN3O3/c12-7-4-13-5-9(15(16)17)11(7)14-8-3-6-1-2-10(8)18-6/h4-6,8,10H,1-3H2,(H,13,14)
InChIKeyOZMSHXCSPDMJNO-UHFFFAOYSA-N
XLogP2.48
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-bromo-N-(2-methylcyclopropyl)-5-nitropyridin-4-amine
CID 103877991
3-bromo-N-(2,4-dimethylcyclohexyl)-5-nitropyridin-4-amine
CID 103519381
3-bromo-N-(2-cyclopropyloxan-4-yl)-5-nitropyridin-4-amine
CID 133473697
N-(2,3-difluoro-6-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80721354
3-bromo-5-nitro-N-(2-phenylcyclopropyl)pyridin-4-amine
CID 103519332
3-bromo-N-(2-methylsulfanylcyclopentyl)-5-nitropyridin-4-amine
CID 114121837
3-bromo-5-nitro-N-(thian-4-yl)pyridin-4-amine
CID 113343669
3-bromo-N-(1,1-dioxothian-4-yl)-5-nitropyridin-4-amine
CID 103519265
3-bromo-5-nitro-N-(2,2,3,3-tetramethylcyclopropyl)pyridin-4-amine
CID 103519427
N-(2,4-dinitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80611481
5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,3-thiazol-2-amine
CID 102770953
5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)pyridin-4-amine
CID 106749479

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyridin-4-amine?
The IUPAC name of 3-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyridin-4-amine (CID 103878152) is 3-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyridin-4-amine.
What is the SMILES notation for 3-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyridin-4-amine?
The canonical SMILES for 3-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyridin-4-amine is O=[N+]([O-])c1cncc(Br)c1NC1CC2CCC1O2.
What is the InChIKey of 3-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyridin-4-amine?
The InChIKey is OZMSHXCSPDMJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O3/c12-7-4-13-5-9(15(16)17)11(7)14-8-3-6-1-2-10(8)18-6/h4-6,8,10H,1-3H2,(H,13,14).
What are the key properties of 3-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyridin-4-amine?
3-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyridin-4-amine has a molecular weight of 314.14 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyridin-4-amine is sourced from PubChem (CID 103878152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).