4-amino-3,5,6-trichloropyridine-2-carboxylic acid;(1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene

C16H19Cl3N2O2 — CID 118982392

IUPAC4-amino-3,5,6-trichloropyridine-2-carboxylic acid;(1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
SMILESCC1=CC[C@@H]2C[C@H]1C2(C)C.Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
InChIInChI=1S/C10H16.C6H3Cl3N2O2/c1-7-4-5-8-6-9(7)10(8,2)3;7-1-3(10)2(8)5(9)11-4(1)6(12)13/h4,8-9H,5-6H2,1-3H3;(H2,10,11)(H,12,13)/t8-,9-;/m1./s1
InChIKeyLKXGTRICNDDECD-VTLYIQCISA-N
MW377.70 g/mol
LogP5.32
Rot. Bonds1

About 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;(1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene

4-amino-3,5,6-trichloropyridine-2-carboxylic acid;(1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene (PubChem CID 118982392) has the molecular formula C16H19Cl3N2O2 and a molecular weight of 377.70 g/mol. Its IUPAC name is 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;(1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene.

Molecular Properties

Compound Name4-amino-3,5,6-trichloropyridine-2-carboxylic acid;(1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
PubChem CID118982392
Molecular FormulaC16H19Cl3N2O2
Molecular Weight377.70 g/mol
Exact Mass376.05
IUPAC Name4-amino-3,5,6-trichloropyridine-2-carboxylic acid;(1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
SMILESCC1=CC[C@@H]2C[C@H]1C2(C)C.Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
InChIInChI=1S/C10H16.C6H3Cl3N2O2/c1-7-4-5-8-6-9(7)10(8,2)3;7-1-3(10)2(8)5(9)11-4(1)6(12)13/h4,8-9H,5-6H2,1-3H3;(H2,10,11)(H,12,13)/t8-,9-;/m1./s1
InChIKeyLKXGTRICNDDECD-VTLYIQCISA-N
XLogP5.32
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.70
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;(1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene?
The IUPAC name of 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;(1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene (CID 118982392) is 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;(1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene.
What is the SMILES notation for 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;(1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene?
The canonical SMILES for 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;(1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene is CC1=CC[C@@H]2C[C@H]1C2(C)C.Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl.
What is the InChIKey of 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;(1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene?
The InChIKey is LKXGTRICNDDECD-VTLYIQCISA-N. The full InChI is InChI=1S/C10H16.C6H3Cl3N2O2/c1-7-4-5-8-6-9(7)10(8,2)3;7-1-3(10)2(8)5(9)11-4(1)6(12)13/h4,8-9H,5-6H2,1-3H3;(H2,10,11)(H,12,13)/t8-,9-;/m1./s1.
What are the key properties of 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;(1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene?
4-amino-3,5,6-trichloropyridine-2-carboxylic acid;(1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene has a molecular weight of 377.70 g/mol, XLogP of 5.32, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;(1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene is sourced from PubChem (CID 118982392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).