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

C28H22Cl6N4 — CID 160825965

IUPAC1,3-dichloro-2-(isocyanomethyl)benzene;2-[(2,6-dichlorophenyl)-isocyanomethyl]-6-methylpyridine;2,6-dichloropyridine;methane
SMILESC.Clc1cccc(Cl)n1.[C-]#[N+]C(c1cccc(C)n1)c1c(Cl)cccc1Cl.[C-]#[N+]Cc1c(Cl)cccc1Cl
InChIInChI=1S/C14H10Cl2N2.C8H5Cl2N.C5H3Cl2N.CH4/c1-9-5-3-8-12(18-9)14(17-2)13-10(15)6-4-7-11(13)16;1-11-5-6-7(9)3-2-4-8(6)10;6-4-2-1-3-5(7)8-4;/h3-8,14H,1H3;2-4H,5H2;1-3H;1H4
InChIKeySGEAZTODGVIBOB-UHFFFAOYSA-N
MW627.23 g/mol
LogP11.14
Rot. Bonds3

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

1,3-dichloro-2-(isocyanomethyl)benzene;2-[(2,6-dichlorophenyl)-isocyanomethyl]-6-methylpyridine;2,6-dichloropyridine;methane (PubChem CID 160825965) has the molecular formula C28H22Cl6N4 and a molecular weight of 627.23 g/mol. Its IUPAC name is 1,3-dichloro-2-(isocyanomethyl)benzene;2-[(2,6-dichlorophenyl)-isocyanomethyl]-6-methylpyridine;2,6-dichloropyridine;methane.

Molecular Properties

Compound Name1,3-dichloro-2-(isocyanomethyl)benzene;2-[(2,6-dichlorophenyl)-isocyanomethyl]-6-methylpyridine;2,6-dichloropyridine;methane
PubChem CID160825965
Molecular FormulaC28H22Cl6N4
Molecular Weight627.23 g/mol
Exact Mass624.00
IUPAC Name1,3-dichloro-2-(isocyanomethyl)benzene;2-[(2,6-dichlorophenyl)-isocyanomethyl]-6-methylpyridine;2,6-dichloropyridine;methane
SMILESC.Clc1cccc(Cl)n1.[C-]#[N+]C(c1cccc(C)n1)c1c(Cl)cccc1Cl.[C-]#[N+]Cc1c(Cl)cccc1Cl
InChIInChI=1S/C14H10Cl2N2.C8H5Cl2N.C5H3Cl2N.CH4/c1-9-5-3-8-12(18-9)14(17-2)13-10(15)6-4-7-11(13)16;1-11-5-6-7(9)3-2-4-8(6)10;6-4-2-1-3-5(7)8-4;/h3-8,14H,1H3;2-4H,5H2;1-3H;1H4
InChIKeySGEAZTODGVIBOB-UHFFFAOYSA-N
XLogP11.14
TPSA34.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.23
LogP ≤ 511.14
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
1-[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-N,N-dimethylmethanamine
CID 118718273
1-[[5-(2,4-Dichlorophenyl)-1-(4-fluorophenyl)-2-methyl-pyrrol-3-yl]methyl]-4-methyl-piperazine
CID 11843971
Isoquinoline, 1-(2-chlorophenyl)-3-(1-methyl-1,2,5,6-tetrahydro-4-pyridinyl)-, hydrochloride
CID 3021926
1-[[5-(2-Chlorophenyl)-2-methyl-1-phenyl-pyrrol-3-yl]methyl]-4-methyl-piperazine
CID 3008118
1-[[1,5-Bis(2-chlorophenyl)-2-methyl-pyrrol-3-yl]methyl]-4-methyl-piperazine
CID 5274709
2,2'-Bipyridine, 4,4'-dimethyl-6,6'-diphenyl-
CID 12145856
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 1,3-dichloro-2-(isocyanomethyl)benzene;2-[(2,6-dichlorophenyl)-isocyanomethyl]-6-methylpyridine;2,6-dichloropyridine;methane?
The IUPAC name of 1,3-dichloro-2-(isocyanomethyl)benzene;2-[(2,6-dichlorophenyl)-isocyanomethyl]-6-methylpyridine;2,6-dichloropyridine;methane (CID 160825965) is 1,3-dichloro-2-(isocyanomethyl)benzene;2-[(2,6-dichlorophenyl)-isocyanomethyl]-6-methylpyridine;2,6-dichloropyridine;methane.
What is the SMILES notation for 1,3-dichloro-2-(isocyanomethyl)benzene;2-[(2,6-dichlorophenyl)-isocyanomethyl]-6-methylpyridine;2,6-dichloropyridine;methane?
The canonical SMILES for 1,3-dichloro-2-(isocyanomethyl)benzene;2-[(2,6-dichlorophenyl)-isocyanomethyl]-6-methylpyridine;2,6-dichloropyridine;methane is C.Clc1cccc(Cl)n1.[C-]#[N+]C(c1cccc(C)n1)c1c(Cl)cccc1Cl.[C-]#[N+]Cc1c(Cl)cccc1Cl.
What is the InChIKey of 1,3-dichloro-2-(isocyanomethyl)benzene;2-[(2,6-dichlorophenyl)-isocyanomethyl]-6-methylpyridine;2,6-dichloropyridine;methane?
The InChIKey is SGEAZTODGVIBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N2.C8H5Cl2N.C5H3Cl2N.CH4/c1-9-5-3-8-12(18-9)14(17-2)13-10(15)6-4-7-11(13)16;1-11-5-6-7(9)3-2-4-8(6)10;6-4-2-1-3-5(7)8-4;/h3-8,14H,1H3;2-4H,5H2;1-3H;1H4.
What are the key properties of 1,3-dichloro-2-(isocyanomethyl)benzene;2-[(2,6-dichlorophenyl)-isocyanomethyl]-6-methylpyridine;2,6-dichloropyridine;methane?
1,3-dichloro-2-(isocyanomethyl)benzene;2-[(2,6-dichlorophenyl)-isocyanomethyl]-6-methylpyridine;2,6-dichloropyridine;methane has a molecular weight of 627.23 g/mol, XLogP of 11.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-(isocyanomethyl)benzene;2-[(2,6-dichlorophenyl)-isocyanomethyl]-6-methylpyridine;2,6-dichloropyridine;methane is sourced from PubChem (CID 160825965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).