3-bromo-4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-5-nitropyridine

C13H14BrN5O2 — CID 133453573

IUPAC3-bromo-4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-5-nitropyridine
SMILESO=[N+]([O-])c1cncc(Br)c1N1CCCC(c2ncc[nH]2)C1
InChIInChI=1S/C13H14BrN5O2/c14-10-6-15-7-11(19(20)21)12(10)18-5-1-2-9(8-18)13-16-3-4-17-13/h3-4,6-7,9H,1-2,5,8H2,(H,16,17)
InChIKeyBTDVEAHSDMJCKI-UHFFFAOYSA-N
MW352.19 g/mol
LogP2.86
Rot. Bonds3

About 3-bromo-4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-5-nitropyridine

3-bromo-4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-5-nitropyridine (PubChem CID 133453573) has the molecular formula C13H14BrN5O2 and a molecular weight of 352.19 g/mol. Its IUPAC name is 3-bromo-4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-5-nitropyridine.

Molecular Properties

Compound Name3-bromo-4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-5-nitropyridine
PubChem CID133453573
Molecular FormulaC13H14BrN5O2
Molecular Weight352.19 g/mol
Exact Mass351.03
IUPAC Name3-bromo-4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-5-nitropyridine
SMILESO=[N+]([O-])c1cncc(Br)c1N1CCCC(c2ncc[nH]2)C1
InChIInChI=1S/C13H14BrN5O2/c14-10-6-15-7-11(19(20)21)12(10)18-5-1-2-9(8-18)13-16-3-4-17-13/h3-4,6-7,9H,1-2,5,8H2,(H,16,17)
InChIKeyBTDVEAHSDMJCKI-UHFFFAOYSA-N
XLogP2.86
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 52.86
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

1-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]azepane
CID 133454489
3-bromo-5-nitro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine
CID 133448992
1-(4-fluoro-5-methoxy-2-nitrophenyl)-3-(1H-imidazol-2-yl)piperidine
CID 133448393
2-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]acetic acid
CID 103518924
3-(3-bromo-5-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane
CID 103519680
2-[3-(1H-imidazol-2-yl)piperidin-1-yl]pyrazine
CID 133448364
3-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid
CID 103518914
3-chloro-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]benzonitrile
CID 133448430
3-(1H-imidazol-2-yl)piperidine-1-carboxylic acid
CID 90026172
1-[4-(3-bromo-5-nitro-4-pyridinyl)morpholin-2-yl]-N-methylmethanamine
CID 103519667
6-fluoro-4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-8-methylquinoline-3-carbonitrile
CID 133453595
4-amino-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]pyrimidine-5-carbonitrile
CID 131900302

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-5-nitropyridine?
The IUPAC name of 3-bromo-4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-5-nitropyridine (CID 133453573) is 3-bromo-4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-5-nitropyridine.
What is the SMILES notation for 3-bromo-4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-5-nitropyridine?
The canonical SMILES for 3-bromo-4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-5-nitropyridine is O=[N+]([O-])c1cncc(Br)c1N1CCCC(c2ncc[nH]2)C1.
What is the InChIKey of 3-bromo-4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-5-nitropyridine?
The InChIKey is BTDVEAHSDMJCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN5O2/c14-10-6-15-7-11(19(20)21)12(10)18-5-1-2-9(8-18)13-16-3-4-17-13/h3-4,6-7,9H,1-2,5,8H2,(H,16,17).
What are the key properties of 3-bromo-4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-5-nitropyridine?
3-bromo-4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-5-nitropyridine has a molecular weight of 352.19 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-5-nitropyridine is sourced from PubChem (CID 133453573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).