4-amino-3,5,6-trichloropyridine-2-carboxylic acid;1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane

C16H21Cl3N2O3 — CID 154942782

IUPAC4-amino-3,5,6-trichloropyridine-2-carboxylic acid;1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane
SMILESCC12CCC(CC1)C(C)(C)O2.Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
InChIInChI=1S/C10H18O.C6H3Cl3N2O2/c1-9(2)8-4-6-10(3,11-9)7-5-8;7-1-3(10)2(8)5(9)11-4(1)6(12)13/h8H,4-7H2,1-3H3;(H2,10,11)(H,12,13)
InChIKeyYAQOSVOYFNXPTA-UHFFFAOYSA-N
MW395.71 g/mol
LogP5.07
Rot. Bonds1

About 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane

4-amino-3,5,6-trichloropyridine-2-carboxylic acid;1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane (PubChem CID 154942782) has the molecular formula C16H21Cl3N2O3 and a molecular weight of 395.71 g/mol. Its IUPAC name is 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name4-amino-3,5,6-trichloropyridine-2-carboxylic acid;1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane
PubChem CID154942782
Molecular FormulaC16H21Cl3N2O3
Molecular Weight395.71 g/mol
Exact Mass394.06
IUPAC Name4-amino-3,5,6-trichloropyridine-2-carboxylic acid;1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane
SMILESCC12CCC(CC1)C(C)(C)O2.Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
InChIInChI=1S/C10H18O.C6H3Cl3N2O2/c1-9(2)8-4-6-10(3,11-9)7-5-8;7-1-3(10)2(8)5(9)11-4(1)6(12)13/h8H,4-7H2,1-3H3;(H2,10,11)(H,12,13)
InChIKeyYAQOSVOYFNXPTA-UHFFFAOYSA-N
XLogP5.07
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.71
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane with MolForge

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Launch Full Analysis

Related Compounds

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CID 18772488
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4-Amino-3,5,6-trichloropyridine-2-carboxylic acid;6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane
CID 87449952
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CID 88243806
4-Amino-3,5,6-trichloropyridine-2-carboxylic acid;1-methyl-4-prop-1-en-2-ylcyclohexene
CID 88302294
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CID 89052817
4-Amino-3,5,6-trichloropyridine-2-carboxylic acid;2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
CID 89851513
4-amino-3,5,6-trichloropyridine-2-carboxylic acid;(1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
CID 118982392
4-Amino-3-chloro-6-ethyl-5-methylpyridine-2-carboxylic acid
CID 123670406
4-Amino-3-chloro-5,6-dimethylpyridine-2-carboxylic acid
CID 123682636
4-Amino-3-chloro-5-methyl-6-(4-methylphenyl)pyridine-2-carboxylic acid;ethane
CID 144715982

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane?
The IUPAC name of 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane (CID 154942782) is 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane.
What is the SMILES notation for 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane?
The canonical SMILES for 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane is CC12CCC(CC1)C(C)(C)O2.Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl.
What is the InChIKey of 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane?
The InChIKey is YAQOSVOYFNXPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O.C6H3Cl3N2O2/c1-9(2)8-4-6-10(3,11-9)7-5-8;7-1-3(10)2(8)5(9)11-4(1)6(12)13/h8H,4-7H2,1-3H3;(H2,10,11)(H,12,13).
What are the key properties of 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane?
4-amino-3,5,6-trichloropyridine-2-carboxylic acid;1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane has a molecular weight of 395.71 g/mol, XLogP of 5.07, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane is sourced from PubChem (CID 154942782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).