1,4-diisocyanato-2-(triisocyanatomethyl)benzene

C12H3N5O5 — CID 175378391

IUPAC1,4-diisocyanato-2-(triisocyanatomethyl)benzene
SMILESO=C=Nc1ccc(N=C=O)c(C(N=C=O)(N=C=O)N=C=O)c1
InChIInChI=1S/C12H3N5O5/c18-4-13-9-1-2-11(14-5-19)10(3-9)12(15-6-20,16-7-21)17-8-22/h1-3H
InChIKeyWGYYIGBZVRKHTA-UHFFFAOYSA-N
MW297.19 g/mol
LogP0.74
Rot. Bonds6

About 1,4-diisocyanato-2-(triisocyanatomethyl)benzene

1,4-diisocyanato-2-(triisocyanatomethyl)benzene (PubChem CID 175378391) has the molecular formula C12H3N5O5 and a molecular weight of 297.19 g/mol. Its IUPAC name is 1,4-diisocyanato-2-(triisocyanatomethyl)benzene.

Molecular Properties

Compound Name1,4-diisocyanato-2-(triisocyanatomethyl)benzene
PubChem CID175378391
Molecular FormulaC12H3N5O5
Molecular Weight297.19 g/mol
Exact Mass297.01
IUPAC Name1,4-diisocyanato-2-(triisocyanatomethyl)benzene
SMILESO=C=Nc1ccc(N=C=O)c(C(N=C=O)(N=C=O)N=C=O)c1
InChIInChI=1S/C12H3N5O5/c18-4-13-9-1-2-11(14-5-19)10(3-9)12(15-6-20,16-7-21)17-8-22/h1-3H
InChIKeyWGYYIGBZVRKHTA-UHFFFAOYSA-N
XLogP0.74
TPSA147.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-ethenyl-2,4-diisocyanatobenzene
CID 19760769
2,4-diisocyanato-1-methylbenzene;hydron
CID 174698071
1-but-3-enyl-2,4-diisocyanatobenzene
CID 88703550
1,2-diisocyanatobenzene;1,4-diisocyanatobenzene
CID 160659088
zinc;2,4-diisocyanato-1-methylbenzene;oxygen(2-)
CID 162119581
1,2-difluoro-4-isocyanatobenzene;1,2,3-trifluoro-4-isocyanatobenzene
CID 87989114
2,4-diisocyanato-1-methylbenzene;isocyanic acid
CID 87867376
(4-isocyanato-3-methylphenyl)-(4-isocyanatophenyl)diazene
CID 20549137
4-isocyanato-1-methylsulfonyl-2-(trifluoromethyl)benzene
CID 169354203
1,4-diisocyanato-2-(2-methylphenyl)benzene
CID 163207440
1-isocyanato-4-(4-isocyanatophenyl)-2-methylbenzene
CID 89251448
2,2-bis(hydroxymethyl)propane-1,3-diol;2,4-diisocyanato-1-methylbenzene
CID 88619906

Frequently Asked Questions

What is the IUPAC name of 1,4-diisocyanato-2-(triisocyanatomethyl)benzene?
The IUPAC name of 1,4-diisocyanato-2-(triisocyanatomethyl)benzene (CID 175378391) is 1,4-diisocyanato-2-(triisocyanatomethyl)benzene.
What is the SMILES notation for 1,4-diisocyanato-2-(triisocyanatomethyl)benzene?
The canonical SMILES for 1,4-diisocyanato-2-(triisocyanatomethyl)benzene is O=C=Nc1ccc(N=C=O)c(C(N=C=O)(N=C=O)N=C=O)c1.
What is the InChIKey of 1,4-diisocyanato-2-(triisocyanatomethyl)benzene?
The InChIKey is WGYYIGBZVRKHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3N5O5/c18-4-13-9-1-2-11(14-5-19)10(3-9)12(15-6-20,16-7-21)17-8-22/h1-3H.
What are the key properties of 1,4-diisocyanato-2-(triisocyanatomethyl)benzene?
1,4-diisocyanato-2-(triisocyanatomethyl)benzene has a molecular weight of 297.19 g/mol, XLogP of 0.74, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diisocyanato-2-(triisocyanatomethyl)benzene is sourced from PubChem (CID 175378391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).