3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4,5-tetrazine

C10H12N4 — CID 138748277

IUPAC3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4,5-tetrazine
SMILESC/C=C\C=C(/C=C\C)c1nncnn1
InChIInChI=1S/C10H12N4/c1-3-5-7-9(6-4-2)10-13-11-8-12-14-10/h3-8H,1-2H3/b5-3-,6-4-,9-7+
InChIKeySCPIGEASQVOMPY-AQJMMWSSSA-N
MW188.23 g/mol
LogP1.80
Rot. Bonds3

About 3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4,5-tetrazine

3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4,5-tetrazine (PubChem CID 138748277) has the molecular formula C10H12N4 and a molecular weight of 188.23 g/mol. Its IUPAC name is 3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4,5-tetrazine
PubChem CID138748277
Molecular FormulaC10H12N4
Molecular Weight188.23 g/mol
Exact Mass188.11
IUPAC Name3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4,5-tetrazine
SMILESC/C=C\C=C(/C=C\C)c1nncnn1
InChIInChI=1S/C10H12N4/c1-3-5-7-9(6-4-2)10-13-11-8-12-14-10/h3-8H,1-2H3/b5-3-,6-4-,9-7+
InChIKeySCPIGEASQVOMPY-AQJMMWSSSA-N
XLogP1.80
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-6-phenyl-1,3,5-triazine
CID 135197445
(2Z,4E,6E)-octa-2,4,6-trien-4-amine
CID 89113450
5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-pyrazole
CID 144586960
2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methyl-1,3-thiazole
CID 143468750
(2E,4E)-2-[(Z)-prop-1-enyl]hexa-2,4-dienenitrile
CID 89217494
(2Z,4E,6E)-4-bromoocta-2,4,6-triene
CID 89381350
(2Z,6E,8E,10E)-4,8-bis[(Z)-prop-1-enyl]dodeca-2,4,6,8,10-pentaene
CID 145128728
5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrazole
CID 167004794
1-chloropenta-1,3-dienyl(trimethyl)silane
CID 142676192
6-(cyclohexen-1-yl)-3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-2,5-dihydro-1H-1,2,4,5-tetrazepine
CID 123256142
ethyl 2-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 162592978
4-chloro-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142314162

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4,5-tetrazine?
The IUPAC name of 3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4,5-tetrazine (CID 138748277) is 3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4,5-tetrazine.
What is the SMILES notation for 3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4,5-tetrazine?
The canonical SMILES for 3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4,5-tetrazine is C/C=C\C=C(/C=C\C)c1nncnn1.
What is the InChIKey of 3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4,5-tetrazine?
The InChIKey is SCPIGEASQVOMPY-AQJMMWSSSA-N. The full InChI is InChI=1S/C10H12N4/c1-3-5-7-9(6-4-2)10-13-11-8-12-14-10/h3-8H,1-2H3/b5-3-,6-4-,9-7+.
What are the key properties of 3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4,5-tetrazine?
3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4,5-tetrazine has a molecular weight of 188.23 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4,5-tetrazine is sourced from PubChem (CID 138748277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).