5-bromo-N-cyclohexyl-N-methyl-3-nitropyridin-2-amine

C12H16BrN3O2 — CID 61374136

IUPAC5-bromo-N-cyclohexyl-N-methyl-3-nitropyridin-2-amine
SMILESCN(c1ncc(Br)cc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C12H16BrN3O2/c1-15(10-5-3-2-4-6-10)12-11(16(17)18)7-9(13)8-14-12/h7-8,10H,2-6H2,1H3
InChIKeyHAYILKMUCJRWGK-UHFFFAOYSA-N
MW314.18 g/mol
LogP3.52
Rot. Bonds3

About 5-bromo-N-cyclohexyl-N-methyl-3-nitropyridin-2-amine

5-bromo-N-cyclohexyl-N-methyl-3-nitropyridin-2-amine (PubChem CID 61374136) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is 5-bromo-N-cyclohexyl-N-methyl-3-nitropyridin-2-amine.

Molecular Properties

Compound Name5-bromo-N-cyclohexyl-N-methyl-3-nitropyridin-2-amine
PubChem CID61374136
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name5-bromo-N-cyclohexyl-N-methyl-3-nitropyridin-2-amine
SMILESCN(c1ncc(Br)cc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C12H16BrN3O2/c1-15(10-5-3-2-4-6-10)12-11(16(17)18)7-9(13)8-14-12/h7-8,10H,2-6H2,1H3
InChIKeyHAYILKMUCJRWGK-UHFFFAOYSA-N
XLogP3.52
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-cyclohexyl-N-methyl-3-nitropyridin-2-amine?
The IUPAC name of 5-bromo-N-cyclohexyl-N-methyl-3-nitropyridin-2-amine (CID 61374136) is 5-bromo-N-cyclohexyl-N-methyl-3-nitropyridin-2-amine.
What is the SMILES notation for 5-bromo-N-cyclohexyl-N-methyl-3-nitropyridin-2-amine?
The canonical SMILES for 5-bromo-N-cyclohexyl-N-methyl-3-nitropyridin-2-amine is CN(c1ncc(Br)cc1[N+](=O)[O-])C1CCCCC1.
What is the InChIKey of 5-bromo-N-cyclohexyl-N-methyl-3-nitropyridin-2-amine?
The InChIKey is HAYILKMUCJRWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c1-15(10-5-3-2-4-6-10)12-11(16(17)18)7-9(13)8-14-12/h7-8,10H,2-6H2,1H3.
What are the key properties of 5-bromo-N-cyclohexyl-N-methyl-3-nitropyridin-2-amine?
5-bromo-N-cyclohexyl-N-methyl-3-nitropyridin-2-amine has a molecular weight of 314.18 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-cyclohexyl-N-methyl-3-nitropyridin-2-amine is sourced from PubChem (CID 61374136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).