1-(5-bromo-3-nitro-2-pyridinyl)-N,4-dimethylpiperidin-4-amine

C12H17BrN4O2 — CID 115305468

IUPAC1-(5-bromo-3-nitro-2-pyridinyl)-N,4-dimethylpiperidin-4-amine
SMILESCNC1(C)CCN(c2ncc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H17BrN4O2/c1-12(14-2)3-5-16(6-4-12)11-10(17(18)19)7-9(13)8-15-11/h7-8,14H,3-6H2,1-2H3
InChIKeyJIJRHXRBIYFEKF-UHFFFAOYSA-N
MW329.20 g/mol
LogP2.33
Rot. Bonds3

About 1-(5-bromo-3-nitro-2-pyridinyl)-N,4-dimethylpiperidin-4-amine

1-(5-bromo-3-nitro-2-pyridinyl)-N,4-dimethylpiperidin-4-amine (PubChem CID 115305468) has the molecular formula C12H17BrN4O2 and a molecular weight of 329.20 g/mol. Its IUPAC name is 1-(5-bromo-3-nitro-2-pyridinyl)-N,4-dimethylpiperidin-4-amine.

Molecular Properties

Compound Name1-(5-bromo-3-nitro-2-pyridinyl)-N,4-dimethylpiperidin-4-amine
PubChem CID115305468
Molecular FormulaC12H17BrN4O2
Molecular Weight329.20 g/mol
Exact Mass328.05
IUPAC Name1-(5-bromo-3-nitro-2-pyridinyl)-N,4-dimethylpiperidin-4-amine
SMILESCNC1(C)CCN(c2ncc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H17BrN4O2/c1-12(14-2)3-5-16(6-4-12)11-10(17(18)19)7-9(13)8-15-11/h7-8,14H,3-6H2,1-2H3
InChIKeyJIJRHXRBIYFEKF-UHFFFAOYSA-N
XLogP2.33
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 52.33
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

5-(5-bromo-3-nitro-2-pyridinyl)-5-azaspiro[2.4]heptane
CID 167947252
1-(5-bromo-3-nitro-2-pyridinyl)-N-methylpyrrolidin-3-amine
CID 113282049
1-(5-bromo-3-nitro-2-pyridinyl)-3,3-dimethylpiperazine
CID 82994314
1-(5-bromo-3-nitro-2-pyridinyl)-N-methylpiperidin-3-amine
CID 62545848
1-(5-bromo-3-nitro-2-pyridinyl)-4-(4-chlorophenyl)piperidin-4-ol
CID 166335630
methyl (3S)-1-(5-bromo-3-nitro-2-pyridinyl)-3-fluoropyrrolidine-3-carboxylate
CID 97321251
5-bromo-2-(4-methoxypiperidin-1-yl)-3-nitropyridine
CID 61375860
5-bromo-2-(4-ethylpiperidin-1-yl)-3-nitropyridine
CID 61421763
5-bromo-2-(4-tert-butylpiperidin-1-yl)-3-nitropyridine
CID 62085266
1-(6-methoxy-3-nitro-2-pyridinyl)-N,4-dimethylpiperidin-4-amine
CID 115323328
methyl 2-[1-(5-bromo-3-nitro-2-pyridinyl)piperidin-4-yl]-2-hydroxyacetate
CID 133398953
2-(4,4-difluoropiperidin-1-yl)-5-methyl-3-nitropyridine
CID 142614244

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-nitro-2-pyridinyl)-N,4-dimethylpiperidin-4-amine?
The IUPAC name of 1-(5-bromo-3-nitro-2-pyridinyl)-N,4-dimethylpiperidin-4-amine (CID 115305468) is 1-(5-bromo-3-nitro-2-pyridinyl)-N,4-dimethylpiperidin-4-amine.
What is the SMILES notation for 1-(5-bromo-3-nitro-2-pyridinyl)-N,4-dimethylpiperidin-4-amine?
The canonical SMILES for 1-(5-bromo-3-nitro-2-pyridinyl)-N,4-dimethylpiperidin-4-amine is CNC1(C)CCN(c2ncc(Br)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(5-bromo-3-nitro-2-pyridinyl)-N,4-dimethylpiperidin-4-amine?
The InChIKey is JIJRHXRBIYFEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O2/c1-12(14-2)3-5-16(6-4-12)11-10(17(18)19)7-9(13)8-15-11/h7-8,14H,3-6H2,1-2H3.
What are the key properties of 1-(5-bromo-3-nitro-2-pyridinyl)-N,4-dimethylpiperidin-4-amine?
1-(5-bromo-3-nitro-2-pyridinyl)-N,4-dimethylpiperidin-4-amine has a molecular weight of 329.20 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-nitro-2-pyridinyl)-N,4-dimethylpiperidin-4-amine is sourced from PubChem (CID 115305468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).