5-nitro-6-(1,4-oxazepan-4-yl)-N-propylpyridin-2-amine

C13H20N4O3 — CID 80823287

IUPAC5-nitro-6-(1,4-oxazepan-4-yl)-N-propylpyridin-2-amine
SMILESCCCNc1ccc([N+](=O)[O-])c(N2CCCOCC2)n1
InChIInChI=1S/C13H20N4O3/c1-2-6-14-12-5-4-11(17(18)19)13(15-12)16-7-3-9-20-10-8-16/h4-5H,2-3,6-10H2,1H3,(H,14,15)
InChIKeySKLQOIDJHYCFHK-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.04
Rot. Bonds5

About 5-nitro-6-(1,4-oxazepan-4-yl)-N-propylpyridin-2-amine

5-nitro-6-(1,4-oxazepan-4-yl)-N-propylpyridin-2-amine (PubChem CID 80823287) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 5-nitro-6-(1,4-oxazepan-4-yl)-N-propylpyridin-2-amine.

Molecular Properties

Compound Name5-nitro-6-(1,4-oxazepan-4-yl)-N-propylpyridin-2-amine
PubChem CID80823287
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name5-nitro-6-(1,4-oxazepan-4-yl)-N-propylpyridin-2-amine
SMILESCCCNc1ccc([N+](=O)[O-])c(N2CCCOCC2)n1
InChIInChI=1S/C13H20N4O3/c1-2-6-14-12-5-4-11(17(18)19)13(15-12)16-7-3-9-20-10-8-16/h4-5H,2-3,6-10H2,1H3,(H,14,15)
InChIKeySKLQOIDJHYCFHK-UHFFFAOYSA-N
XLogP2.04
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

6-(4-ethylpiperidin-1-yl)-5-nitro-N-propylpyridin-2-amine
CID 80778654
5-nitro-6-(1,4-oxazepan-4-yl)pyridine-2-carboxylic acid
CID 114404068
N-ethyl-5-nitro-6-thiomorpholin-4-ylpyridin-2-amine
CID 80765652
6-(3,3-dimethylpiperidin-1-yl)-N-ethyl-5-nitropyridin-2-amine
CID 80835304
6-(3-cyclopropylpyrazol-1-yl)-5-nitro-N-propylpyridin-2-amine
CID 80840944
6-morpholin-4-yl-5-nitro-N-propylpyrimidin-4-amine
CID 23487272
6-(cyclopenten-1-yl)-5-nitro-N-propylpyridin-2-amine
CID 112749867
N-ethyl-6-(3-methoxypiperidin-1-yl)-5-nitropyridin-2-amine
CID 102971578
2-N-(4-methylpiperazin-1-yl)-3-nitro-6-N-propylpyridine-2,6-diamine
CID 83034182
6-butyl-5-nitro-N-propylpyridin-2-amine
CID 106659336
[6-(4-methyl-1,4-diazepan-1-yl)-5-nitro-2-pyridinyl]hydrazine
CID 80931680
1-[6-(ethylamino)-3-nitro-2-pyridinyl]-3-methylpyrrolidin-3-ol
CID 103358849

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-(1,4-oxazepan-4-yl)-N-propylpyridin-2-amine?
The IUPAC name of 5-nitro-6-(1,4-oxazepan-4-yl)-N-propylpyridin-2-amine (CID 80823287) is 5-nitro-6-(1,4-oxazepan-4-yl)-N-propylpyridin-2-amine.
What is the SMILES notation for 5-nitro-6-(1,4-oxazepan-4-yl)-N-propylpyridin-2-amine?
The canonical SMILES for 5-nitro-6-(1,4-oxazepan-4-yl)-N-propylpyridin-2-amine is CCCNc1ccc([N+](=O)[O-])c(N2CCCOCC2)n1.
What is the InChIKey of 5-nitro-6-(1,4-oxazepan-4-yl)-N-propylpyridin-2-amine?
The InChIKey is SKLQOIDJHYCFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-2-6-14-12-5-4-11(17(18)19)13(15-12)16-7-3-9-20-10-8-16/h4-5H,2-3,6-10H2,1H3,(H,14,15).
What are the key properties of 5-nitro-6-(1,4-oxazepan-4-yl)-N-propylpyridin-2-amine?
5-nitro-6-(1,4-oxazepan-4-yl)-N-propylpyridin-2-amine has a molecular weight of 280.33 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-(1,4-oxazepan-4-yl)-N-propylpyridin-2-amine is sourced from PubChem (CID 80823287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).