1,2-bis(1-isocyanatoethenyl)-5,6-dimethylidenecyclohexa-1,3-diene

C14H10N2O2 — CID 87107559

IUPAC1,2-bis(1-isocyanatoethenyl)-5,6-dimethylidenecyclohexa-1,3-diene
SMILESC=C(N=C=O)c1ccc(=C)c(=C)c1C(=C)N=C=O
InChIInChI=1S/C14H10N2O2/c1-9-5-6-13(11(3)15-7-17)14(10(9)2)12(4)16-8-18/h5-6H,1-4H2
InChIKeyTVJQWUCSBLXYGL-UHFFFAOYSA-N
MW238.25 g/mol
LogP1.12
Rot. Bonds4

About 1,2-bis(1-isocyanatoethenyl)-5,6-dimethylidenecyclohexa-1,3-diene

1,2-bis(1-isocyanatoethenyl)-5,6-dimethylidenecyclohexa-1,3-diene (PubChem CID 87107559) has the molecular formula C14H10N2O2 and a molecular weight of 238.25 g/mol. Its IUPAC name is 1,2-bis(1-isocyanatoethenyl)-5,6-dimethylidenecyclohexa-1,3-diene.

Molecular Properties

Compound Name1,2-bis(1-isocyanatoethenyl)-5,6-dimethylidenecyclohexa-1,3-diene
PubChem CID87107559
Molecular FormulaC14H10N2O2
Molecular Weight238.25 g/mol
Exact Mass238.07
IUPAC Name1,2-bis(1-isocyanatoethenyl)-5,6-dimethylidenecyclohexa-1,3-diene
SMILESC=C(N=C=O)c1ccc(=C)c(=C)c1C(=C)N=C=O
InChIInChI=1S/C14H10N2O2/c1-9-5-6-13(11(3)15-7-17)14(10(9)2)12(4)16-8-18/h5-6H,1-4H2
InChIKeyTVJQWUCSBLXYGL-UHFFFAOYSA-N
XLogP1.12
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 51.12
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 1,2-bis(1-isocyanatoethenyl)-5,6-dimethylidenecyclohexa-1,3-diene?
The IUPAC name of 1,2-bis(1-isocyanatoethenyl)-5,6-dimethylidenecyclohexa-1,3-diene (CID 87107559) is 1,2-bis(1-isocyanatoethenyl)-5,6-dimethylidenecyclohexa-1,3-diene.
What is the SMILES notation for 1,2-bis(1-isocyanatoethenyl)-5,6-dimethylidenecyclohexa-1,3-diene?
The canonical SMILES for 1,2-bis(1-isocyanatoethenyl)-5,6-dimethylidenecyclohexa-1,3-diene is C=C(N=C=O)c1ccc(=C)c(=C)c1C(=C)N=C=O.
What is the InChIKey of 1,2-bis(1-isocyanatoethenyl)-5,6-dimethylidenecyclohexa-1,3-diene?
The InChIKey is TVJQWUCSBLXYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2/c1-9-5-6-13(11(3)15-7-17)14(10(9)2)12(4)16-8-18/h5-6H,1-4H2.
What are the key properties of 1,2-bis(1-isocyanatoethenyl)-5,6-dimethylidenecyclohexa-1,3-diene?
1,2-bis(1-isocyanatoethenyl)-5,6-dimethylidenecyclohexa-1,3-diene has a molecular weight of 238.25 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(1-isocyanatoethenyl)-5,6-dimethylidenecyclohexa-1,3-diene is sourced from PubChem (CID 87107559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).