1-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]azepane

C16H23BrN4O2 — CID 133454489

IUPAC1-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]azepane
SMILESO=[N+]([O-])c1cncc(Br)c1N1CCCC(N2CCCCCC2)C1
InChIInChI=1S/C16H23BrN4O2/c17-14-10-18-11-15(21(22)23)16(14)20-9-5-6-13(12-20)19-7-3-1-2-4-8-19/h10-11,13H,1-9,12H2
InChIKeyCDZGNDPFKRQHIT-UHFFFAOYSA-N
MW383.29 g/mol
LogP3.60
Rot. Bonds3

About 1-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]azepane

1-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]azepane (PubChem CID 133454489) has the molecular formula C16H23BrN4O2 and a molecular weight of 383.29 g/mol. Its IUPAC name is 1-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]azepane.

Molecular Properties

Compound Name1-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]azepane
PubChem CID133454489
Molecular FormulaC16H23BrN4O2
Molecular Weight383.29 g/mol
Exact Mass382.10
IUPAC Name1-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]azepane
SMILESO=[N+]([O-])c1cncc(Br)c1N1CCCC(N2CCCCCC2)C1
InChIInChI=1S/C16H23BrN4O2/c17-14-10-18-11-15(21(22)23)16(14)20-9-5-6-13(12-20)19-7-3-1-2-4-8-19/h10-11,13H,1-9,12H2
InChIKeyCDZGNDPFKRQHIT-UHFFFAOYSA-N
XLogP3.60
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 53.60
H-Bond Donors ≤ 50
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

2-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]acetic acid
CID 103518924
3-bromo-4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-5-nitropyridine
CID 133453573
3-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid
CID 103518914
3-bromo-5-nitro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine
CID 133448992
3-(3-bromo-5-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane
CID 103519680
2-(5-bromo-3-nitro-2-pyridinyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79919408
1-[1-(4-bromo-2-nitrophenyl)pyrrolidin-3-yl]piperidine
CID 63175015
1-[1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-yl]azepane
CID 133454460
[3-[3-(azepan-1-yl)piperidin-1-yl]-4-nitrophenyl]methanol
CID 133437679
1-[4-(3-bromo-5-nitro-4-pyridinyl)morpholin-2-yl]-N-methylmethanamine
CID 103519667
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]azepane
CID 133454425
2-(4-nitrophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 56805165

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]azepane?
The IUPAC name of 1-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]azepane (CID 133454489) is 1-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]azepane.
What is the SMILES notation for 1-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]azepane?
The canonical SMILES for 1-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]azepane is O=[N+]([O-])c1cncc(Br)c1N1CCCC(N2CCCCCC2)C1.
What is the InChIKey of 1-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]azepane?
The InChIKey is CDZGNDPFKRQHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4O2/c17-14-10-18-11-15(21(22)23)16(14)20-9-5-6-13(12-20)19-7-3-1-2-4-8-19/h10-11,13H,1-9,12H2.
What are the key properties of 1-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]azepane?
1-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]azepane has a molecular weight of 383.29 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]azepane is sourced from PubChem (CID 133454489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).