1-(4,4-diisocyanatocyclohexa-1,5-dien-1-yl)-2,3-dimethylbenzene

C16H14N2O2 — CID 174693498

IUPAC1-(4,4-diisocyanatocyclohexa-1,5-dien-1-yl)-2,3-dimethylbenzene
SMILESCc1cccc(C2=CCC(N=C=O)(N=C=O)C=C2)c1C
InChIInChI=1S/C16H14N2O2/c1-12-4-3-5-15(13(12)2)14-6-8-16(9-7-14,17-10-19)18-11-20/h3-8H,9H2,1-2H3
InChIKeyJVPANGWXUFDGHZ-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.01
Rot. Bonds3

About 1-(4,4-diisocyanatocyclohexa-1,5-dien-1-yl)-2,3-dimethylbenzene

1-(4,4-diisocyanatocyclohexa-1,5-dien-1-yl)-2,3-dimethylbenzene (PubChem CID 174693498) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-(4,4-diisocyanatocyclohexa-1,5-dien-1-yl)-2,3-dimethylbenzene.

Molecular Properties

Compound Name1-(4,4-diisocyanatocyclohexa-1,5-dien-1-yl)-2,3-dimethylbenzene
PubChem CID174693498
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name1-(4,4-diisocyanatocyclohexa-1,5-dien-1-yl)-2,3-dimethylbenzene
SMILESCc1cccc(C2=CCC(N=C=O)(N=C=O)C=C2)c1C
InChIInChI=1S/C16H14N2O2/c1-12-4-3-5-15(13(12)2)14-6-8-16(9-7-14,17-10-19)18-11-20/h3-8H,9H2,1-2H3
InChIKeyJVPANGWXUFDGHZ-UHFFFAOYSA-N
XLogP3.01
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-diisocyanatocyclohexa-1,5-dien-1-yl)-2,3-dimethylbenzene?
The IUPAC name of 1-(4,4-diisocyanatocyclohexa-1,5-dien-1-yl)-2,3-dimethylbenzene (CID 174693498) is 1-(4,4-diisocyanatocyclohexa-1,5-dien-1-yl)-2,3-dimethylbenzene.
What is the SMILES notation for 1-(4,4-diisocyanatocyclohexa-1,5-dien-1-yl)-2,3-dimethylbenzene?
The canonical SMILES for 1-(4,4-diisocyanatocyclohexa-1,5-dien-1-yl)-2,3-dimethylbenzene is Cc1cccc(C2=CCC(N=C=O)(N=C=O)C=C2)c1C.
What is the InChIKey of 1-(4,4-diisocyanatocyclohexa-1,5-dien-1-yl)-2,3-dimethylbenzene?
The InChIKey is JVPANGWXUFDGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-12-4-3-5-15(13(12)2)14-6-8-16(9-7-14,17-10-19)18-11-20/h3-8H,9H2,1-2H3.
What are the key properties of 1-(4,4-diisocyanatocyclohexa-1,5-dien-1-yl)-2,3-dimethylbenzene?
1-(4,4-diisocyanatocyclohexa-1,5-dien-1-yl)-2,3-dimethylbenzene has a molecular weight of 266.30 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-diisocyanatocyclohexa-1,5-dien-1-yl)-2,3-dimethylbenzene is sourced from PubChem (CID 174693498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).