naphthalen-1-ylmethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate

C17H11Cl3N2O2 — CID 24564864

IUPACnaphthalen-1-ylmethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESNc1c(Cl)c(Cl)nc(C(=O)OCc2cccc3ccccc23)c1Cl
InChIInChI=1S/C17H11Cl3N2O2/c18-12-14(21)13(19)16(20)22-15(12)17(23)24-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,21,22)
InChIKeyFYWUHVWCASIGRV-UHFFFAOYSA-N
MW381.65 g/mol
LogP5.13
Rot. Bonds3

About naphthalen-1-ylmethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate

naphthalen-1-ylmethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate (PubChem CID 24564864) has the molecular formula C17H11Cl3N2O2 and a molecular weight of 381.65 g/mol. Its IUPAC name is naphthalen-1-ylmethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Namenaphthalen-1-ylmethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
PubChem CID24564864
Molecular FormulaC17H11Cl3N2O2
Molecular Weight381.65 g/mol
Exact Mass379.99
IUPAC Namenaphthalen-1-ylmethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESNc1c(Cl)c(Cl)nc(C(=O)OCc2cccc3ccccc23)c1Cl
InChIInChI=1S/C17H11Cl3N2O2/c18-12-14(21)13(19)16(20)22-15(12)17(23)24-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,21,22)
InChIKeyFYWUHVWCASIGRV-UHFFFAOYSA-N
XLogP5.13
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.65
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylmethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The IUPAC name of naphthalen-1-ylmethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate (CID 24564864) is naphthalen-1-ylmethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate.
What is the SMILES notation for naphthalen-1-ylmethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The canonical SMILES for naphthalen-1-ylmethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate is Nc1c(Cl)c(Cl)nc(C(=O)OCc2cccc3ccccc23)c1Cl.
What is the InChIKey of naphthalen-1-ylmethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The InChIKey is FYWUHVWCASIGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl3N2O2/c18-12-14(21)13(19)16(20)22-15(12)17(23)24-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,21,22).
What are the key properties of naphthalen-1-ylmethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate?
naphthalen-1-ylmethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate has a molecular weight of 381.65 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-ylmethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate is sourced from PubChem (CID 24564864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).