1-[(2,3-diisocyanatophenyl)methyl]-2,3-diisocyanatobenzene

C17H8N4O4 — CID 11602399

IUPAC1-[(2,3-diisocyanatophenyl)methyl]-2,3-diisocyanatobenzene
SMILESO=C=Nc1cccc(Cc2cccc(N=C=O)c2N=C=O)c1N=C=O
InChIInChI=1S/C17H8N4O4/c22-8-18-14-5-1-3-12(16(14)20-10-24)7-13-4-2-6-15(19-9-23)17(13)21-11-25/h1-6H,7H2
InChIKeyPVEWOCBREBWSMS-UHFFFAOYSA-N
MW332.28 g/mol
LogP3.15
Rot. Bonds6

About 1-[(2,3-diisocyanatophenyl)methyl]-2,3-diisocyanatobenzene

1-[(2,3-diisocyanatophenyl)methyl]-2,3-diisocyanatobenzene (PubChem CID 11602399) has the molecular formula C17H8N4O4 and a molecular weight of 332.28 g/mol. Its IUPAC name is 1-[(2,3-diisocyanatophenyl)methyl]-2,3-diisocyanatobenzene.

Molecular Properties

Compound Name1-[(2,3-diisocyanatophenyl)methyl]-2,3-diisocyanatobenzene
PubChem CID11602399
Molecular FormulaC17H8N4O4
Molecular Weight332.28 g/mol
Exact Mass332.05
IUPAC Name1-[(2,3-diisocyanatophenyl)methyl]-2,3-diisocyanatobenzene
SMILESO=C=Nc1cccc(Cc2cccc(N=C=O)c2N=C=O)c1N=C=O
InChIInChI=1S/C17H8N4O4/c22-8-18-14-5-1-3-12(16(14)20-10-24)7-13-4-2-6-15(19-9-23)17(13)21-11-25/h1-6H,7H2
InChIKeyPVEWOCBREBWSMS-UHFFFAOYSA-N
XLogP3.15
TPSA117.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 53.15
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

2-isocyanato-1-[(2-isocyanato-3-methylphenyl)methyl]-3-methylbenzene
CID 22555873
1,2-diisocyanato-3-methyl-4-[(2-methylphenyl)methyl]benzene
CID 142766944
1-ethyl-2-isocyanatobenzene
CID 583486
2-isocyanatobenzene-1,3-diol
CID 88843345
2-bromo-1,3-diisocyanatobenzene;ethane
CID 159499230
1,2-diisocyanatochrysene
CID 87779378
(2,3-diisocyanatophenyl)-phenyldiazene
CID 141212321
benzene;1,2-diisocyanatobenzene
CID 159551146
1,1'-biphenyl;1,2-diisocyanato-3-phenylbenzene;hydrate
CID 22152539
1,2-diisocyanatobenzene;ethene
CID 159765986
1-ethyl-2-isocyanato-3-propylbenzene
CID 54335177
2,4-diisocyanato-1-methylbenzene;1-isocyanato-2-[(2-isocyanatophenyl)methyl]benzene
CID 160769129

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-diisocyanatophenyl)methyl]-2,3-diisocyanatobenzene?
The IUPAC name of 1-[(2,3-diisocyanatophenyl)methyl]-2,3-diisocyanatobenzene (CID 11602399) is 1-[(2,3-diisocyanatophenyl)methyl]-2,3-diisocyanatobenzene.
What is the SMILES notation for 1-[(2,3-diisocyanatophenyl)methyl]-2,3-diisocyanatobenzene?
The canonical SMILES for 1-[(2,3-diisocyanatophenyl)methyl]-2,3-diisocyanatobenzene is O=C=Nc1cccc(Cc2cccc(N=C=O)c2N=C=O)c1N=C=O.
What is the InChIKey of 1-[(2,3-diisocyanatophenyl)methyl]-2,3-diisocyanatobenzene?
The InChIKey is PVEWOCBREBWSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8N4O4/c22-8-18-14-5-1-3-12(16(14)20-10-24)7-13-4-2-6-15(19-9-23)17(13)21-11-25/h1-6H,7H2.
What are the key properties of 1-[(2,3-diisocyanatophenyl)methyl]-2,3-diisocyanatobenzene?
1-[(2,3-diisocyanatophenyl)methyl]-2,3-diisocyanatobenzene has a molecular weight of 332.28 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-diisocyanatophenyl)methyl]-2,3-diisocyanatobenzene is sourced from PubChem (CID 11602399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).