3-(3-bromo-5-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane

C12H15BrN4O2 — CID 103519680

IUPAC3-(3-bromo-5-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane
SMILESO=[N+]([O-])c1cncc(Br)c1N1CCC2CCC(C1)N2
InChIInChI=1S/C12H15BrN4O2/c13-10-5-14-6-11(17(18)19)12(10)16-4-3-8-1-2-9(7-16)15-8/h5-6,8-9,15H,1-4,7H2
InChIKeyJBCBCXLRULFTIK-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.08
Rot. Bonds2

About 3-(3-bromo-5-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane

3-(3-bromo-5-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 103519680) has the molecular formula C12H15BrN4O2 and a molecular weight of 327.18 g/mol. Its IUPAC name is 3-(3-bromo-5-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-(3-bromo-5-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane
PubChem CID103519680
Molecular FormulaC12H15BrN4O2
Molecular Weight327.18 g/mol
Exact Mass326.04
IUPAC Name3-(3-bromo-5-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane
SMILESO=[N+]([O-])c1cncc(Br)c1N1CCC2CCC(C1)N2
InChIInChI=1S/C12H15BrN4O2/c13-10-5-14-6-11(17(18)19)12(10)16-4-3-8-1-2-9(7-16)15-8/h5-6,8-9,15H,1-4,7H2
InChIKeyJBCBCXLRULFTIK-UHFFFAOYSA-N
XLogP2.08
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.08
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'}

Analyze 3-(3-bromo-5-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314559
1-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]azepane
CID 133454489
3-bromo-4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-5-nitropyridine
CID 133453573
2-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]acetic acid
CID 103518924
3-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid
CID 103518914
2-[[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-4-yl]-methylamino]ethanol
CID 133437585
1-[4-(3-bromo-5-nitro-4-pyridinyl)morpholin-2-yl]-N-methylmethanamine
CID 103519667
6-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-nitropyridine-2-carbonitrile
CID 103472601
3-(4-chloro-2-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314766
3-bromo-5-nitro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine
CID 133448992
3-bromo-5-nitro-4-pyrazol-1-ylpyridine
CID 103519846
3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-nitrobenzonitrile
CID 104713980

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-(3-bromo-5-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane (CID 103519680) is 3-(3-bromo-5-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-(3-bromo-5-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-(3-bromo-5-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane is O=[N+]([O-])c1cncc(Br)c1N1CCC2CCC(C1)N2.
What is the InChIKey of 3-(3-bromo-5-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is JBCBCXLRULFTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O2/c13-10-5-14-6-11(17(18)19)12(10)16-4-3-8-1-2-9(7-16)15-8/h5-6,8-9,15H,1-4,7H2.
What are the key properties of 3-(3-bromo-5-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane?
3-(3-bromo-5-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 327.18 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 103519680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).