1,5-bis(2,2-diisocyanatoethyl)-2,4-dimethylbenzene

C16H14N4O4 — CID 87491503

IUPAC1,5-bis(2,2-diisocyanatoethyl)-2,4-dimethylbenzene
SMILESCc1cc(C)c(CC(N=C=O)N=C=O)cc1CC(N=C=O)N=C=O
InChIInChI=1S/C16H14N4O4/c1-11-3-12(2)14(6-16(19-9-23)20-10-24)4-13(11)5-15(17-7-21)18-8-22/h3-4,15-16H,5-6H2,1-2H3
InChIKeyATFBCDBYHITEQZ-UHFFFAOYSA-N
MW326.31 g/mol
LogP1.38
Rot. Bonds8

About 1,5-bis(2,2-diisocyanatoethyl)-2,4-dimethylbenzene

1,5-bis(2,2-diisocyanatoethyl)-2,4-dimethylbenzene (PubChem CID 87491503) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is 1,5-bis(2,2-diisocyanatoethyl)-2,4-dimethylbenzene.

Molecular Properties

Compound Name1,5-bis(2,2-diisocyanatoethyl)-2,4-dimethylbenzene
PubChem CID87491503
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Name1,5-bis(2,2-diisocyanatoethyl)-2,4-dimethylbenzene
SMILESCc1cc(C)c(CC(N=C=O)N=C=O)cc1CC(N=C=O)N=C=O
InChIInChI=1S/C16H14N4O4/c1-11-3-12(2)14(6-16(19-9-23)20-10-24)4-13(11)5-15(17-7-21)18-8-22/h3-4,15-16H,5-6H2,1-2H3
InChIKeyATFBCDBYHITEQZ-UHFFFAOYSA-N
XLogP1.38
TPSA117.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 51.38
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 1,5-bis(2,2-diisocyanatoethyl)-2,4-dimethylbenzene 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 1,5-bis(2,2-diisocyanatoethyl)-2,4-dimethylbenzene?
The IUPAC name of 1,5-bis(2,2-diisocyanatoethyl)-2,4-dimethylbenzene (CID 87491503) is 1,5-bis(2,2-diisocyanatoethyl)-2,4-dimethylbenzene.
What is the SMILES notation for 1,5-bis(2,2-diisocyanatoethyl)-2,4-dimethylbenzene?
The canonical SMILES for 1,5-bis(2,2-diisocyanatoethyl)-2,4-dimethylbenzene is Cc1cc(C)c(CC(N=C=O)N=C=O)cc1CC(N=C=O)N=C=O.
What is the InChIKey of 1,5-bis(2,2-diisocyanatoethyl)-2,4-dimethylbenzene?
The InChIKey is ATFBCDBYHITEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4/c1-11-3-12(2)14(6-16(19-9-23)20-10-24)4-13(11)5-15(17-7-21)18-8-22/h3-4,15-16H,5-6H2,1-2H3.
What are the key properties of 1,5-bis(2,2-diisocyanatoethyl)-2,4-dimethylbenzene?
1,5-bis(2,2-diisocyanatoethyl)-2,4-dimethylbenzene has a molecular weight of 326.31 g/mol, XLogP of 1.38, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(2,2-diisocyanatoethyl)-2,4-dimethylbenzene is sourced from PubChem (CID 87491503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).