4-amino-3,5,6-trichloropyridine-2-carboxylic acid;6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane

C16H19Cl3N2O2 — CID 87449952

IUPAC4-amino-3,5,6-trichloropyridine-2-carboxylic acid;6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane
SMILESC=C1CCC2CC1C2(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/h8-9H,1,4-6H2,2-3H3;(H2,10,11)(H,12,13)
InChIKeyFMXHLDYPIYQQSR-UHFFFAOYSA-N
MW377.70 g/mol
LogP5.32
Rot. Bonds1

About 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane

4-amino-3,5,6-trichloropyridine-2-carboxylic acid;6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane (PubChem CID 87449952) 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;6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane.

Molecular Properties

Compound Name4-amino-3,5,6-trichloropyridine-2-carboxylic acid;6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane
PubChem CID87449952
Molecular FormulaC16H19Cl3N2O2
Molecular Weight377.70 g/mol
Exact Mass376.05
IUPAC Name4-amino-3,5,6-trichloropyridine-2-carboxylic acid;6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane
SMILESC=C1CCC2CC1C2(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/h8-9H,1,4-6H2,2-3H3;(H2,10,11)(H,12,13)
InChIKeyFMXHLDYPIYQQSR-UHFFFAOYSA-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;6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane?
The IUPAC name of 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane (CID 87449952) is 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane.
What is the SMILES notation for 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane?
The canonical SMILES for 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane is C=C1CCC2CC1C2(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;6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane?
The InChIKey is FMXHLDYPIYQQSR-UHFFFAOYSA-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/h8-9H,1,4-6H2,2-3H3;(H2,10,11)(H,12,13).
What are the key properties of 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane?
4-amino-3,5,6-trichloropyridine-2-carboxylic acid;6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane 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;6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane is sourced from PubChem (CID 87449952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).