5-isocyanato-1-(5-isocyanato-2,3-dimethoxyphenyl)-2,3-dimethoxybenzene;methane

C19H20N2O6 — CID 161030471

IUPAC5-isocyanato-1-(5-isocyanato-2,3-dimethoxyphenyl)-2,3-dimethoxybenzene;methane
SMILESC.COc1cc(N=C=O)cc(-c2cc(N=C=O)cc(OC)c2OC)c1OC
InChIInChI=1S/C18H16N2O6.CH4/c1-23-15-7-11(19-9-21)5-13(17(15)25-3)14-6-12(20-10-22)8-16(24-2)18(14)26-4;/h5-8H,1-4H3;1H4
InChIKeyTZNXIGXEMKJMEQ-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.96
Rot. Bonds7

About 5-isocyanato-1-(5-isocyanato-2,3-dimethoxyphenyl)-2,3-dimethoxybenzene;methane

5-isocyanato-1-(5-isocyanato-2,3-dimethoxyphenyl)-2,3-dimethoxybenzene;methane (PubChem CID 161030471) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is 5-isocyanato-1-(5-isocyanato-2,3-dimethoxyphenyl)-2,3-dimethoxybenzene;methane.

Molecular Properties

Compound Name5-isocyanato-1-(5-isocyanato-2,3-dimethoxyphenyl)-2,3-dimethoxybenzene;methane
PubChem CID161030471
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name5-isocyanato-1-(5-isocyanato-2,3-dimethoxyphenyl)-2,3-dimethoxybenzene;methane
SMILESC.COc1cc(N=C=O)cc(-c2cc(N=C=O)cc(OC)c2OC)c1OC
InChIInChI=1S/C18H16N2O6.CH4/c1-23-15-7-11(19-9-21)5-13(17(15)25-3)14-6-12(20-10-22)8-16(24-2)18(14)26-4;/h5-8H,1-4H3;1H4
InChIKeyTZNXIGXEMKJMEQ-UHFFFAOYSA-N
XLogP3.96
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

4-isocyanato-2-methoxy-1-methylsulfonylbenzene
CID 87532233
4-isocyanato-1-methoxy-2-(trifluoromethoxy)benzene
CID 169352878
1,5-dibromo-2-isocyanato-4-methoxybenzene
CID 103416882
methyl N-(4-isocyanato-2-methoxyphenyl)carbamate
CID 169354298
3-(4-isocyanato-2-methoxyphenoxy)pyridine
CID 169354283
(4-isocyanato-2-methoxyphenyl)-(4-isocyanato-3-methylphenyl)diazene
CID 21242740
N-(4-isocyanato-2-methoxyphenyl)butanamide
CID 169353525
1-isocyanato-4-(4-isocyanatophenyl)-2,3-dimethoxybenzene
CID 23506343
(2-acetyloxy-3-bromo-5-isocyanatophenyl) acetate
CID 15173723
1-(5-isocyanato-2-methoxyphenyl)adamantane
CID 169355819
2-chloro-4-isocyanato-1-(4-methoxyphenoxy)benzene
CID 163961993
5-tert-butyl-1-(1-isocyanatocyclobutyl)-2,3-dimethoxybenzene
CID 117467578

Frequently Asked Questions

What is the IUPAC name of 5-isocyanato-1-(5-isocyanato-2,3-dimethoxyphenyl)-2,3-dimethoxybenzene;methane?
The IUPAC name of 5-isocyanato-1-(5-isocyanato-2,3-dimethoxyphenyl)-2,3-dimethoxybenzene;methane (CID 161030471) is 5-isocyanato-1-(5-isocyanato-2,3-dimethoxyphenyl)-2,3-dimethoxybenzene;methane.
What is the SMILES notation for 5-isocyanato-1-(5-isocyanato-2,3-dimethoxyphenyl)-2,3-dimethoxybenzene;methane?
The canonical SMILES for 5-isocyanato-1-(5-isocyanato-2,3-dimethoxyphenyl)-2,3-dimethoxybenzene;methane is C.COc1cc(N=C=O)cc(-c2cc(N=C=O)cc(OC)c2OC)c1OC.
What is the InChIKey of 5-isocyanato-1-(5-isocyanato-2,3-dimethoxyphenyl)-2,3-dimethoxybenzene;methane?
The InChIKey is TZNXIGXEMKJMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6.CH4/c1-23-15-7-11(19-9-21)5-13(17(15)25-3)14-6-12(20-10-22)8-16(24-2)18(14)26-4;/h5-8H,1-4H3;1H4.
What are the key properties of 5-isocyanato-1-(5-isocyanato-2,3-dimethoxyphenyl)-2,3-dimethoxybenzene;methane?
5-isocyanato-1-(5-isocyanato-2,3-dimethoxyphenyl)-2,3-dimethoxybenzene;methane has a molecular weight of 372.38 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyanato-1-(5-isocyanato-2,3-dimethoxyphenyl)-2,3-dimethoxybenzene;methane is sourced from PubChem (CID 161030471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).