nonyl 4-amino-3,5,6-trichloropyridine-2-carboxylate

C15H21Cl3N2O2 — CID 91732266

IUPACnonyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESCCCCCCCCCOC(=O)c1nc(Cl)c(Cl)c(N)c1Cl
InChIInChI=1S/C15H21Cl3N2O2/c1-2-3-4-5-6-7-8-9-22-15(21)13-10(16)12(19)11(17)14(18)20-13/h2-9H2,1H3,(H2,19,20)
InChIKeyLRVNQKKBMWROFC-UHFFFAOYSA-N
MW367.70 g/mol
LogP5.53
Rot. Bonds9

About nonyl 4-amino-3,5,6-trichloropyridine-2-carboxylate

nonyl 4-amino-3,5,6-trichloropyridine-2-carboxylate (PubChem CID 91732266) has the molecular formula C15H21Cl3N2O2 and a molecular weight of 367.70 g/mol. Its IUPAC name is nonyl 4-amino-3,5,6-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Namenonyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
PubChem CID91732266
Molecular FormulaC15H21Cl3N2O2
Molecular Weight367.70 g/mol
Exact Mass366.07
IUPAC Namenonyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESCCCCCCCCCOC(=O)c1nc(Cl)c(Cl)c(N)c1Cl
InChIInChI=1S/C15H21Cl3N2O2/c1-2-3-4-5-6-7-8-9-22-15(21)13-10(16)12(19)11(17)14(18)20-13/h2-9H2,1H3,(H2,19,20)
InChIKeyLRVNQKKBMWROFC-UHFFFAOYSA-N
XLogP5.53
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.70
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 3090753
5,6-bis(dodecoxycarbonyl)pyrazine-2,3-dicarboxylic acid
CID 20554664
pentyl 4,5-dichloro-1H-imidazole-2-carboxylate
CID 70539228
pentyl 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate
CID 6995369
[2-(2-methoxyethylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 7633614
butyl 3-amino-6-chloropyrazine-2-carboxylate
CID 91884483
(4-tert-butylphenyl)methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 16577218
nonyl 2-amino-3-chlorobenzoate
CID 115547766
octyl 3-amino-4,5-dichlorobenzoate
CID 63446891
6-O-decyl 2-O-nonyl pyridine-2,6-dicarboxylate
CID 91725154
hexyl 4-amino-2,3,5,6-tetrafluorobenzoate
CID 102195533
butyl 5-chloro-2-oxo-1H-pyrazine-3-carboxylate
CID 91884494

Frequently Asked Questions

What is the IUPAC name of nonyl 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The IUPAC name of nonyl 4-amino-3,5,6-trichloropyridine-2-carboxylate (CID 91732266) is nonyl 4-amino-3,5,6-trichloropyridine-2-carboxylate.
What is the SMILES notation for nonyl 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The canonical SMILES for nonyl 4-amino-3,5,6-trichloropyridine-2-carboxylate is CCCCCCCCCOC(=O)c1nc(Cl)c(Cl)c(N)c1Cl.
What is the InChIKey of nonyl 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The InChIKey is LRVNQKKBMWROFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl3N2O2/c1-2-3-4-5-6-7-8-9-22-15(21)13-10(16)12(19)11(17)14(18)20-13/h2-9H2,1H3,(H2,19,20).
What are the key properties of nonyl 4-amino-3,5,6-trichloropyridine-2-carboxylate?
nonyl 4-amino-3,5,6-trichloropyridine-2-carboxylate has a molecular weight of 367.70 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 4-amino-3,5,6-trichloropyridine-2-carboxylate is sourced from PubChem (CID 91732266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).