[(3E)-4-cyanato-5-methylhexa-1,3,5-trien-2-yl] cyanate

C9H8N2O2 — CID 142452029

IUPAC[(3E)-4-cyanato-5-methylhexa-1,3,5-trien-2-yl] cyanate
SMILESC=C(/C=C(/OC#N)C(=C)C)OC#N
InChIInChI=1S/C9H8N2O2/c1-7(2)9(13-6-11)4-8(3)12-5-10/h4H,1,3H2,2H3/b9-4+
InChIKeyUGFZGNLKSYLQNU-RUDMXATFSA-N
MW176.17 g/mol
LogP1.96
Rot. Bonds4

About [(3E)-4-cyanato-5-methylhexa-1,3,5-trien-2-yl] cyanate

[(3E)-4-cyanato-5-methylhexa-1,3,5-trien-2-yl] cyanate (PubChem CID 142452029) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is [(3E)-4-cyanato-5-methylhexa-1,3,5-trien-2-yl] cyanate.

Molecular Properties

Compound Name[(3E)-4-cyanato-5-methylhexa-1,3,5-trien-2-yl] cyanate
PubChem CID142452029
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name[(3E)-4-cyanato-5-methylhexa-1,3,5-trien-2-yl] cyanate
SMILESC=C(/C=C(/OC#N)C(=C)C)OC#N
InChIInChI=1S/C9H8N2O2/c1-7(2)9(13-6-11)4-8(3)12-5-10/h4H,1,3H2,2H3/b9-4+
InChIKeyUGFZGNLKSYLQNU-RUDMXATFSA-N
XLogP1.96
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

formaldehyde;(3E)-4-methoxy-5-methyl-2-methylidenehexa-3,5-dienenitrile
CID 145007766
[(3Z,7Z)-10-methyl-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl] cyanate
CID 166529302
(Z)-2,3-bis(prop-1-en-2-yl)but-2-enedinitrile
CID 145301363
2-methoxy-4-methylpenta-2,4-dienenitrile
CID 54546329
[(3Z,5Z,7Z,8Z,10E)-10-cyano-5,7-di(ethylidene)dodeca-1,3,8,10-tetraen-2-yl] cyanate
CID 166919749
ethane;(E)-2-methyl-4-methylidenepent-2-enedinitrile
CID 176714944
(2E)-2,4-bis(trimethylsilyloxy)penta-2,4-dienenitrile
CID 101092842
formonitrile;2-methylprop-2-enenitrile
CID 174326031
2-ethenyl-4-methylpenta-2,4-dienenitrile
CID 123944173
(2E)-5-methyl-2-prop-1-en-2-ylhexa-2,4-dienenitrile
CID 89181055
cyano 2-methylbut-2-enoate
CID 154195789
(4Z,6E)-6-methoxy-5-methyl-3-methylideneocta-4,6-dienenitrile
CID 118303930

Frequently Asked Questions

What is the IUPAC name of [(3E)-4-cyanato-5-methylhexa-1,3,5-trien-2-yl] cyanate?
The IUPAC name of [(3E)-4-cyanato-5-methylhexa-1,3,5-trien-2-yl] cyanate (CID 142452029) is [(3E)-4-cyanato-5-methylhexa-1,3,5-trien-2-yl] cyanate.
What is the SMILES notation for [(3E)-4-cyanato-5-methylhexa-1,3,5-trien-2-yl] cyanate?
The canonical SMILES for [(3E)-4-cyanato-5-methylhexa-1,3,5-trien-2-yl] cyanate is C=C(/C=C(/OC#N)C(=C)C)OC#N.
What is the InChIKey of [(3E)-4-cyanato-5-methylhexa-1,3,5-trien-2-yl] cyanate?
The InChIKey is UGFZGNLKSYLQNU-RUDMXATFSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-7(2)9(13-6-11)4-8(3)12-5-10/h4H,1,3H2,2H3/b9-4+.
What are the key properties of [(3E)-4-cyanato-5-methylhexa-1,3,5-trien-2-yl] cyanate?
[(3E)-4-cyanato-5-methylhexa-1,3,5-trien-2-yl] cyanate has a molecular weight of 176.17 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-4-cyanato-5-methylhexa-1,3,5-trien-2-yl] cyanate is sourced from PubChem (CID 142452029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).