methyl 6-chloro-4-[(2,6-dichlorophenyl)methylamino]-3-ethenylpyridine-2-carboxylate

C16H13Cl3N2O2 — CID 87340428

IUPACmethyl 6-chloro-4-[(2,6-dichlorophenyl)methylamino]-3-ethenylpyridine-2-carboxylate
SMILESC=Cc1c(NCc2c(Cl)cccc2Cl)cc(Cl)nc1C(=O)OC
InChIInChI=1S/C16H13Cl3N2O2/c1-3-9-13(7-14(19)21-15(9)16(22)23-2)20-8-10-11(17)5-4-6-12(10)18/h3-7H,1,8H2,2H3,(H,20,21)
InChIKeyLPKXHHJBDOUJJX-UHFFFAOYSA-N
MW371.65 g/mol
LogP5.08
Rot. Bonds5

About methyl 6-chloro-4-[(2,6-dichlorophenyl)methylamino]-3-ethenylpyridine-2-carboxylate

methyl 6-chloro-4-[(2,6-dichlorophenyl)methylamino]-3-ethenylpyridine-2-carboxylate (PubChem CID 87340428) has the molecular formula C16H13Cl3N2O2 and a molecular weight of 371.65 g/mol. Its IUPAC name is methyl 6-chloro-4-[(2,6-dichlorophenyl)methylamino]-3-ethenylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-4-[(2,6-dichlorophenyl)methylamino]-3-ethenylpyridine-2-carboxylate
PubChem CID87340428
Molecular FormulaC16H13Cl3N2O2
Molecular Weight371.65 g/mol
Exact Mass370.00
IUPAC Namemethyl 6-chloro-4-[(2,6-dichlorophenyl)methylamino]-3-ethenylpyridine-2-carboxylate
SMILESC=Cc1c(NCc2c(Cl)cccc2Cl)cc(Cl)nc1C(=O)OC
InChIInChI=1S/C16H13Cl3N2O2/c1-3-9-13(7-14(19)21-15(9)16(22)23-2)20-8-10-11(17)5-4-6-12(10)18/h3-7H,1,8H2,2H3,(H,20,21)
InChIKeyLPKXHHJBDOUJJX-UHFFFAOYSA-N
XLogP5.08
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.65
LogP ≤ 55.08
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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Related Compounds

methyl 6-chloro-3-ethenyl-4-[(2-nitrophenyl)methylamino]pyridine-2-carboxylate
CID 87341303
methyl 3-bromo-6-chloro-4-[(2-chlorophenyl)methylamino]pyridine-2-carboxylate
CID 87341700
methyl 3-bromo-6-chloro-4-[(2-methoxyphenyl)methylamino]pyridine-2-carboxylate
CID 87342361
methyl 6-chloro-3-methyl-4-(thiophen-2-ylmethylamino)pyridine-2-carboxylate
CID 90839890
methyl 2-[(2-chloro-6-fluorophenyl)methylamino]-5-fluorobenzoate
CID 43735543
N-[(2,6-dichlorophenyl)methyl]-2-ethylsulfonylaniline
CID 43738191
methyl 4,6-dichloro-3-iodopyridine-2-carboxylate
CID 86668299
methyl 3-(benzenesulfonyl)-6,7-dichloroquinoxaline-2-carboxylate
CID 102359579
methyl 5-chloro-4-[(Z)-(2,6-dichlorophenyl)methoxyiminomethyl]-1-phenylpyrazole-3-carboxylate
CID 6051946
methyl 3-[(2-chloro-6-methoxyphenyl)methylamino]benzoate
CID 115884786
methyl 5-acetyl-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 106696459
N-[(2,6-dichlorophenyl)methyl]-2-(methoxymethyl)aniline
CID 43677929

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-4-[(2,6-dichlorophenyl)methylamino]-3-ethenylpyridine-2-carboxylate?
The IUPAC name of methyl 6-chloro-4-[(2,6-dichlorophenyl)methylamino]-3-ethenylpyridine-2-carboxylate (CID 87340428) is methyl 6-chloro-4-[(2,6-dichlorophenyl)methylamino]-3-ethenylpyridine-2-carboxylate.
What is the SMILES notation for methyl 6-chloro-4-[(2,6-dichlorophenyl)methylamino]-3-ethenylpyridine-2-carboxylate?
The canonical SMILES for methyl 6-chloro-4-[(2,6-dichlorophenyl)methylamino]-3-ethenylpyridine-2-carboxylate is C=Cc1c(NCc2c(Cl)cccc2Cl)cc(Cl)nc1C(=O)OC.
What is the InChIKey of methyl 6-chloro-4-[(2,6-dichlorophenyl)methylamino]-3-ethenylpyridine-2-carboxylate?
The InChIKey is LPKXHHJBDOUJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3N2O2/c1-3-9-13(7-14(19)21-15(9)16(22)23-2)20-8-10-11(17)5-4-6-12(10)18/h3-7H,1,8H2,2H3,(H,20,21).
What are the key properties of methyl 6-chloro-4-[(2,6-dichlorophenyl)methylamino]-3-ethenylpyridine-2-carboxylate?
methyl 6-chloro-4-[(2,6-dichlorophenyl)methylamino]-3-ethenylpyridine-2-carboxylate has a molecular weight of 371.65 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-4-[(2,6-dichlorophenyl)methylamino]-3-ethenylpyridine-2-carboxylate is sourced from PubChem (CID 87340428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).