N-methyl-5-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridin-2-amine

C12H16N4O3 — CID 80851114

IUPACN-methyl-5-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridin-2-amine
SMILESCNc1ccc([N+](=O)[O-])c(N2CC3CCC(C2)O3)n1
InChIInChI=1S/C12H16N4O3/c1-13-11-5-4-10(16(17)18)12(14-11)15-6-8-2-3-9(7-15)19-8/h4-5,8-9H,2-3,6-7H2,1H3,(H,13,14)
InChIKeyQDZLVYMMUAKHPT-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.40
Rot. Bonds3

About N-methyl-5-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridin-2-amine

N-methyl-5-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridin-2-amine (PubChem CID 80851114) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is N-methyl-5-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridin-2-amine.

Molecular Properties

Compound NameN-methyl-5-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridin-2-amine
PubChem CID80851114
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC NameN-methyl-5-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridin-2-amine
SMILESCNc1ccc([N+](=O)[O-])c(N2CC3CCC(C2)O3)n1
InChIInChI=1S/C12H16N4O3/c1-13-11-5-4-10(16(17)18)12(14-11)15-6-8-2-3-9(7-15)19-8/h4-5,8-9H,2-3,6-7H2,1H3,(H,13,14)
InChIKeyQDZLVYMMUAKHPT-UHFFFAOYSA-N
XLogP1.40
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.40
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-(3,5-dimethylpiperidin-1-yl)-N-methyl-5-nitropyridin-2-amine
CID 80766974
6-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-N-methyl-5-nitropyridin-2-amine
CID 81469195
6-(4-cyclopropylpiperazin-1-yl)-N-methyl-5-nitropyridin-2-amine
CID 80779221
N-methyl-5-nitro-6-[4-(trifluoromethyl)piperidin-1-yl]pyridin-2-amine
CID 80829989
6-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methyl-5-nitropyridin-2-amine
CID 80844291
2-[1-[6-(methylamino)-3-nitro-2-pyridinyl]pyrrolidin-3-yl]ethanol
CID 114802883
6-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N-methyl-5-nitropyridin-2-amine
CID 80836942
N-methyl-6-(2-methylpyrrolidin-1-yl)-5-nitropyridin-2-amine
CID 80790379
[6,6-dimethyl-4-[6-(methylamino)-3-nitro-2-pyridinyl]morpholin-2-yl]methanol
CID 114782729
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-nitropyridin-2-amine
CID 80751116
N-methyl-5-nitro-6-(3,3,4-trimethylpiperazin-1-yl)pyridin-2-amine
CID 80834541
N-methyl-6-[4-(2-methylpropyl)piperazin-1-yl]-5-nitropyridin-2-amine
CID 80803212

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridin-2-amine?
The IUPAC name of N-methyl-5-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridin-2-amine (CID 80851114) is N-methyl-5-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridin-2-amine.
What is the SMILES notation for N-methyl-5-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridin-2-amine?
The canonical SMILES for N-methyl-5-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridin-2-amine is CNc1ccc([N+](=O)[O-])c(N2CC3CCC(C2)O3)n1.
What is the InChIKey of N-methyl-5-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridin-2-amine?
The InChIKey is QDZLVYMMUAKHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-13-11-5-4-10(16(17)18)12(14-11)15-6-8-2-3-9(7-15)19-8/h4-5,8-9H,2-3,6-7H2,1H3,(H,13,14).
What are the key properties of N-methyl-5-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridin-2-amine?
N-methyl-5-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridin-2-amine has a molecular weight of 264.28 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridin-2-amine is sourced from PubChem (CID 80851114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).