1-isocyanato-4-(4-isocyanatophenyl)-2,3-dimethoxybenzene

C16H12N2O4 — CID 23506343

IUPAC1-isocyanato-4-(4-isocyanatophenyl)-2,3-dimethoxybenzene
SMILESCOc1c(N=C=O)ccc(-c2ccc(N=C=O)cc2)c1OC
InChIInChI=1S/C16H12N2O4/c1-21-15-13(7-8-14(18-10-20)16(15)22-2)11-3-5-12(6-4-11)17-9-19/h3-8H,1-2H3
InChIKeyZFVHOBWXWDFBNV-UHFFFAOYSA-N
MW296.28 g/mol
LogP3.31
Rot. Bonds5

About 1-isocyanato-4-(4-isocyanatophenyl)-2,3-dimethoxybenzene

1-isocyanato-4-(4-isocyanatophenyl)-2,3-dimethoxybenzene (PubChem CID 23506343) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 1-isocyanato-4-(4-isocyanatophenyl)-2,3-dimethoxybenzene.

Molecular Properties

Compound Name1-isocyanato-4-(4-isocyanatophenyl)-2,3-dimethoxybenzene
PubChem CID23506343
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name1-isocyanato-4-(4-isocyanatophenyl)-2,3-dimethoxybenzene
SMILESCOc1c(N=C=O)ccc(-c2ccc(N=C=O)cc2)c1OC
InChIInChI=1S/C16H12N2O4/c1-21-15-13(7-8-14(18-10-20)16(15)22-2)11-3-5-12(6-4-11)17-9-19/h3-8H,1-2H3
InChIKeyZFVHOBWXWDFBNV-UHFFFAOYSA-N
XLogP3.31
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-isocyanato-4-(4-isocyanatophenyl)-2,3-dimethylbenzene
CID 19430627
1-isocyanato-4-phenylnaphthalene
CID 19844171
1-isocyanato-4-(4-isocyanatophenyl)-2-methylbenzene
CID 89251448
1,2-diisocyanatobenzene;1,4-diisocyanatobenzene
CID 160659088
3,4-diisocyanato-2-methoxyaniline
CID 141231906
1-isocyanato-4-(4-phenylphenyl)benzene
CID 146595382
4-isocyanato-1-(4-isocyanatophenyl)-2-(2-phenylphenyl)benzene
CID 141254603
(4-isocyanato-3-methylphenyl)-(4-isocyanatophenyl)diazene
CID 20549137
1,4-diisocyanatonaphthalene
CID 11948529
(4-isocyanatophenyl)methyl-trimethoxysilane
CID 19019615
5-isocyanato-1-(5-isocyanato-2,3-dimethoxyphenyl)-2,3-dimethoxybenzene;methane
CID 161030471
(4-isocyanato-2-methoxyphenyl)-(4-isocyanato-3-methylphenyl)diazene
CID 21242740

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-4-(4-isocyanatophenyl)-2,3-dimethoxybenzene?
The IUPAC name of 1-isocyanato-4-(4-isocyanatophenyl)-2,3-dimethoxybenzene (CID 23506343) is 1-isocyanato-4-(4-isocyanatophenyl)-2,3-dimethoxybenzene.
What is the SMILES notation for 1-isocyanato-4-(4-isocyanatophenyl)-2,3-dimethoxybenzene?
The canonical SMILES for 1-isocyanato-4-(4-isocyanatophenyl)-2,3-dimethoxybenzene is COc1c(N=C=O)ccc(-c2ccc(N=C=O)cc2)c1OC.
What is the InChIKey of 1-isocyanato-4-(4-isocyanatophenyl)-2,3-dimethoxybenzene?
The InChIKey is ZFVHOBWXWDFBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c1-21-15-13(7-8-14(18-10-20)16(15)22-2)11-3-5-12(6-4-11)17-9-19/h3-8H,1-2H3.
What are the key properties of 1-isocyanato-4-(4-isocyanatophenyl)-2,3-dimethoxybenzene?
1-isocyanato-4-(4-isocyanatophenyl)-2,3-dimethoxybenzene has a molecular weight of 296.28 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-(4-isocyanatophenyl)-2,3-dimethoxybenzene is sourced from PubChem (CID 23506343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).