2-chloro-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;1,3-dichloro-2-(isocyanomethyl)benzene;2,6-dichloropyridine

C26H15Cl7N4 — CID 159106820

IUPAC2-chloro-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;1,3-dichloro-2-(isocyanomethyl)benzene;2,6-dichloropyridine
SMILESClc1cccc(Cl)n1.[C-]#[N+]C(c1cccc(Cl)n1)c1c(Cl)cccc1Cl.[C-]#[N+]Cc1c(Cl)cccc1Cl
InChIInChI=1S/C13H7Cl3N2.C8H5Cl2N.C5H3Cl2N/c1-17-13(10-6-3-7-11(16)18-10)12-8(14)4-2-5-9(12)15;1-11-5-6-7(9)3-2-4-8(6)10;6-4-2-1-3-5(7)8-4/h2-7,13H;2-4H,5H2;1-3H
InChIKeyKDZKGNLMEYYJJI-UHFFFAOYSA-N
MW631.61 g/mol
LogP10.85
Rot. Bonds3

About 2-chloro-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;1,3-dichloro-2-(isocyanomethyl)benzene;2,6-dichloropyridine

2-chloro-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;1,3-dichloro-2-(isocyanomethyl)benzene;2,6-dichloropyridine (PubChem CID 159106820) has the molecular formula C26H15Cl7N4 and a molecular weight of 631.61 g/mol. Its IUPAC name is 2-chloro-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;1,3-dichloro-2-(isocyanomethyl)benzene;2,6-dichloropyridine.

Molecular Properties

Compound Name2-chloro-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;1,3-dichloro-2-(isocyanomethyl)benzene;2,6-dichloropyridine
PubChem CID159106820
Molecular FormulaC26H15Cl7N4
Molecular Weight631.61 g/mol
Exact Mass627.91
IUPAC Name2-chloro-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;1,3-dichloro-2-(isocyanomethyl)benzene;2,6-dichloropyridine
SMILESClc1cccc(Cl)n1.[C-]#[N+]C(c1cccc(Cl)n1)c1c(Cl)cccc1Cl.[C-]#[N+]Cc1c(Cl)cccc1Cl
InChIInChI=1S/C13H7Cl3N2.C8H5Cl2N.C5H3Cl2N/c1-17-13(10-6-3-7-11(16)18-10)12-8(14)4-2-5-9(12)15;1-11-5-6-7(9)3-2-4-8(6)10;6-4-2-1-3-5(7)8-4/h2-7,13H;2-4H,5H2;1-3H
InChIKeyKDZKGNLMEYYJJI-UHFFFAOYSA-N
XLogP10.85
TPSA34.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.61
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Exo-8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octane
CID 44248919
Exo-8-[bis(2-chlorophenyl)methyl]-3-(6-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octane
CID 44248920
2-[(2-Chlorophenyl)methyl]-6-(1-methylpiperidin-3-yl)pyridine
CID 110249269
Isoquinoline, 1-(2-chlorophenyl)-3-(1-methyl-1,2,5,6-tetrahydro-4-pyridinyl)-, hydrochloride
CID 3021926
3-Chloro-2,6-diphenylpyridine
CID 712381
2,6-Bis(4-chlorophenyl)-4-phenylpyridine
CID 2825374
2,6-Bis(4-chlorophenyl)pyridine
CID 4123464
4-Chloro-2,6-diphenylpyridine
CID 77230921
2,6-Bis(3-chlorophenyl)pyridine
CID 134952536
2-[(2,6-Dichlorophenyl)-isocyanomethyl]-6-(4-fluorophenyl)pyridine
CID 21354114
8-[Bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octane
CID 56671190
2-(4-Chlorophenyl)-6-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyridine
CID 57227691

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;1,3-dichloro-2-(isocyanomethyl)benzene;2,6-dichloropyridine?
The IUPAC name of 2-chloro-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;1,3-dichloro-2-(isocyanomethyl)benzene;2,6-dichloropyridine (CID 159106820) is 2-chloro-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;1,3-dichloro-2-(isocyanomethyl)benzene;2,6-dichloropyridine.
What is the SMILES notation for 2-chloro-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;1,3-dichloro-2-(isocyanomethyl)benzene;2,6-dichloropyridine?
The canonical SMILES for 2-chloro-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;1,3-dichloro-2-(isocyanomethyl)benzene;2,6-dichloropyridine is Clc1cccc(Cl)n1.[C-]#[N+]C(c1cccc(Cl)n1)c1c(Cl)cccc1Cl.[C-]#[N+]Cc1c(Cl)cccc1Cl.
What is the InChIKey of 2-chloro-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;1,3-dichloro-2-(isocyanomethyl)benzene;2,6-dichloropyridine?
The InChIKey is KDZKGNLMEYYJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl3N2.C8H5Cl2N.C5H3Cl2N/c1-17-13(10-6-3-7-11(16)18-10)12-8(14)4-2-5-9(12)15;1-11-5-6-7(9)3-2-4-8(6)10;6-4-2-1-3-5(7)8-4/h2-7,13H;2-4H,5H2;1-3H.
What are the key properties of 2-chloro-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;1,3-dichloro-2-(isocyanomethyl)benzene;2,6-dichloropyridine?
2-chloro-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;1,3-dichloro-2-(isocyanomethyl)benzene;2,6-dichloropyridine has a molecular weight of 631.61 g/mol, XLogP of 10.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;1,3-dichloro-2-(isocyanomethyl)benzene;2,6-dichloropyridine is sourced from PubChem (CID 159106820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).