2,4-diisocyanato-1-methylbenzene;1-isocyanato-2-[(2-isocyanatophenyl)methyl]benzene

C24H16N4O4 — CID 160769129

IUPAC2,4-diisocyanato-1-methylbenzene;1-isocyanato-2-[(2-isocyanatophenyl)methyl]benzene
SMILESCc1ccc(N=C=O)cc1N=C=O.O=C=Nc1ccccc1Cc1ccccc1N=C=O
InChIInChI=1S/C15H10N2O2.C9H6N2O2/c18-10-16-14-7-3-1-5-12(14)9-13-6-2-4-8-15(13)17-11-19;1-7-2-3-8(10-5-12)4-9(7)11-6-13/h1-8H,9H2;2-4H,1H3
InChIKeyRZBQQMOPDAXLOS-UHFFFAOYSA-N
MW424.42 g/mol
LogP5.14
Rot. Bonds6

About 2,4-diisocyanato-1-methylbenzene;1-isocyanato-2-[(2-isocyanatophenyl)methyl]benzene

2,4-diisocyanato-1-methylbenzene;1-isocyanato-2-[(2-isocyanatophenyl)methyl]benzene (PubChem CID 160769129) has the molecular formula C24H16N4O4 and a molecular weight of 424.42 g/mol. Its IUPAC name is 2,4-diisocyanato-1-methylbenzene;1-isocyanato-2-[(2-isocyanatophenyl)methyl]benzene.

Molecular Properties

Compound Name2,4-diisocyanato-1-methylbenzene;1-isocyanato-2-[(2-isocyanatophenyl)methyl]benzene
PubChem CID160769129
Molecular FormulaC24H16N4O4
Molecular Weight424.42 g/mol
Exact Mass424.12
IUPAC Name2,4-diisocyanato-1-methylbenzene;1-isocyanato-2-[(2-isocyanatophenyl)methyl]benzene
SMILESCc1ccc(N=C=O)cc1N=C=O.O=C=Nc1ccccc1Cc1ccccc1N=C=O
InChIInChI=1S/C15H10N2O2.C9H6N2O2/c18-10-16-14-7-3-1-5-12(14)9-13-6-2-4-8-15(13)17-11-19;1-7-2-3-8(10-5-12)4-9(7)11-6-13/h1-8H,9H2;2-4H,1H3
InChIKeyRZBQQMOPDAXLOS-UHFFFAOYSA-N
XLogP5.14
TPSA117.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.42
LogP ≤ 55.14
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'}

Analyze 2,4-diisocyanato-1-methylbenzene;1-isocyanato-2-[(2-isocyanatophenyl)methyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-diisocyanato-1-methylbenzene;1-isocyanato-2-[(2-isocyanatophenyl)methyl]benzene?
The IUPAC name of 2,4-diisocyanato-1-methylbenzene;1-isocyanato-2-[(2-isocyanatophenyl)methyl]benzene (CID 160769129) is 2,4-diisocyanato-1-methylbenzene;1-isocyanato-2-[(2-isocyanatophenyl)methyl]benzene.
What is the SMILES notation for 2,4-diisocyanato-1-methylbenzene;1-isocyanato-2-[(2-isocyanatophenyl)methyl]benzene?
The canonical SMILES for 2,4-diisocyanato-1-methylbenzene;1-isocyanato-2-[(2-isocyanatophenyl)methyl]benzene is Cc1ccc(N=C=O)cc1N=C=O.O=C=Nc1ccccc1Cc1ccccc1N=C=O.
What is the InChIKey of 2,4-diisocyanato-1-methylbenzene;1-isocyanato-2-[(2-isocyanatophenyl)methyl]benzene?
The InChIKey is RZBQQMOPDAXLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O2.C9H6N2O2/c18-10-16-14-7-3-1-5-12(14)9-13-6-2-4-8-15(13)17-11-19;1-7-2-3-8(10-5-12)4-9(7)11-6-13/h1-8H,9H2;2-4H,1H3.
What are the key properties of 2,4-diisocyanato-1-methylbenzene;1-isocyanato-2-[(2-isocyanatophenyl)methyl]benzene?
2,4-diisocyanato-1-methylbenzene;1-isocyanato-2-[(2-isocyanatophenyl)methyl]benzene has a molecular weight of 424.42 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diisocyanato-1-methylbenzene;1-isocyanato-2-[(2-isocyanatophenyl)methyl]benzene is sourced from PubChem (CID 160769129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).