1,1-diisocyanohexa-1,3,5-triene

C8H6N2 — CID 58922088

IUPAC1,1-diisocyanohexa-1,3,5-triene
SMILES[C-]#[N+]C(=CC=CC=C)[N+]#[C-]
InChIInChI=1S/C8H6N2/c1-4-5-6-7-8(9-2)10-3/h4-7H,1H2
InChIKeyGZVHDJFABSPMKI-UHFFFAOYSA-N
MW130.15 g/mol
LogP2.41
Rot. Bonds2

About 1,1-diisocyanohexa-1,3,5-triene

1,1-diisocyanohexa-1,3,5-triene (PubChem CID 58922088) has the molecular formula C8H6N2 and a molecular weight of 130.15 g/mol. Its IUPAC name is 1,1-diisocyanohexa-1,3,5-triene.

Molecular Properties

Compound Name1,1-diisocyanohexa-1,3,5-triene
PubChem CID58922088
Molecular FormulaC8H6N2
Molecular Weight130.15 g/mol
Exact Mass130.05
IUPAC Name1,1-diisocyanohexa-1,3,5-triene
SMILES[C-]#[N+]C(=CC=CC=C)[N+]#[C-]
InChIInChI=1S/C8H6N2/c1-4-5-6-7-8(9-2)10-3/h4-7H,1H2
InChIKeyGZVHDJFABSPMKI-UHFFFAOYSA-N
XLogP2.41
TPSA8.72 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.15
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-hepta-2,4,6-trien-2-ol
CID 173388700
(3E,5E,7E,9E,11E,13E,15E)-octadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 15379303
6-bromohepta-1,3,5-triene
CID 123654102
(3Z,5E)-6,8-dimethylnona-1,3,5-triene
CID 174045679
(3E,5Z)-3-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylocta-1,3,5,7-tetraene
CID 138646292
(2Z,4E,6Z,8Z)-3,4-dimethylundeca-2,4,6,8,10-pentaen-2-amine
CID 167289416
(2E,4Z)-2-ethenylhepta-2,4,6-trienoic acid
CID 129259251
6-methoxyhepta-1,3,5-triene
CID 90882924
(3Z,5Z)-6,8-dimethylnona-1,3,5-triene;ethane
CID 145049129
(3E,5Z)-3-ethenylocta-3,5,7-trien-2-one
CID 129142506
(3Z,5Z,7E)-6-methylnona-1,3,5,7-tetraene
CID 144512529
(2Z,4Z)-1-phosphanylhepta-2,4,6-trien-2-amine
CID 89368942

Frequently Asked Questions

What is the IUPAC name of 1,1-diisocyanohexa-1,3,5-triene?
The IUPAC name of 1,1-diisocyanohexa-1,3,5-triene (CID 58922088) is 1,1-diisocyanohexa-1,3,5-triene.
What is the SMILES notation for 1,1-diisocyanohexa-1,3,5-triene?
The canonical SMILES for 1,1-diisocyanohexa-1,3,5-triene is [C-]#[N+]C(=CC=CC=C)[N+]#[C-].
What is the InChIKey of 1,1-diisocyanohexa-1,3,5-triene?
The InChIKey is GZVHDJFABSPMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2/c1-4-5-6-7-8(9-2)10-3/h4-7H,1H2.
What are the key properties of 1,1-diisocyanohexa-1,3,5-triene?
1,1-diisocyanohexa-1,3,5-triene has a molecular weight of 130.15 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diisocyanohexa-1,3,5-triene is sourced from PubChem (CID 58922088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).