[(3E,5E)-5-chlorohepta-1,3,5-trien-3-yl] cyanate

C8H8ClNO — CID 145116854

IUPAC[(3E,5E)-5-chlorohepta-1,3,5-trien-3-yl] cyanate
SMILESC=C/C(=C\C(Cl)=C/C)OC#N
InChIInChI=1S/C8H8ClNO/c1-3-7(9)5-8(4-2)11-6-10/h3-5H,2H2,1H3/b7-3+,8-5+
InChIKeyUIERMDDUZNXARG-IUMFQGNOSA-N
MW169.61 g/mol
LogP2.70
Rot. Bonds3

About [(3E,5E)-5-chlorohepta-1,3,5-trien-3-yl] cyanate

[(3E,5E)-5-chlorohepta-1,3,5-trien-3-yl] cyanate (PubChem CID 145116854) has the molecular formula C8H8ClNO and a molecular weight of 169.61 g/mol. Its IUPAC name is [(3E,5E)-5-chlorohepta-1,3,5-trien-3-yl] cyanate.

Molecular Properties

Compound Name[(3E,5E)-5-chlorohepta-1,3,5-trien-3-yl] cyanate
PubChem CID145116854
Molecular FormulaC8H8ClNO
Molecular Weight169.61 g/mol
Exact Mass169.03
IUPAC Name[(3E,5E)-5-chlorohepta-1,3,5-trien-3-yl] cyanate
SMILESC=C/C(=C\C(Cl)=C/C)OC#N
InChIInChI=1S/C8H8ClNO/c1-3-7(9)5-8(4-2)11-6-10/h3-5H,2H2,1H3/b7-3+,8-5+
InChIKeyUIERMDDUZNXARG-IUMFQGNOSA-N
XLogP2.70
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.61
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(3E,5E)-5-chloro-3-ethenyl-2-methylhepta-1,3,5-triene
CID 144627695
[(2E,4Z)-6-chlorohepta-2,4-dien-3-yl] cyanate
CID 143860101
(3Z,5E)-5-chloro-3-ethenylhepta-1,3,5-trien-2-amine
CID 144617687
2-chloroprop-1-ene;2-methylprop-2-enenitrile;prop-2-enenitrile
CID 174816161
cyano prop-2-enoate;hydrochloride
CID 172755878
CID 161341414
CID 161341414
cyano prop-2-enoate;methane
CID 87874078
(3Z,5E)-5-chloro-3-ethenylhepta-3,5-dien-1-ol
CID 169205987
cyano prop-2-enoate;cyclohexane
CID 175401301
methane;oxalonitrile;prop-1-ene
CID 174445104
methanol;prop-2-enenitrile
CID 19700097
(3E)-2,4-dichlorohexa-1,3,5-triene
CID 135244862

Frequently Asked Questions

What is the IUPAC name of [(3E,5E)-5-chlorohepta-1,3,5-trien-3-yl] cyanate?
The IUPAC name of [(3E,5E)-5-chlorohepta-1,3,5-trien-3-yl] cyanate (CID 145116854) is [(3E,5E)-5-chlorohepta-1,3,5-trien-3-yl] cyanate.
What is the SMILES notation for [(3E,5E)-5-chlorohepta-1,3,5-trien-3-yl] cyanate?
The canonical SMILES for [(3E,5E)-5-chlorohepta-1,3,5-trien-3-yl] cyanate is C=C/C(=C\C(Cl)=C/C)OC#N.
What is the InChIKey of [(3E,5E)-5-chlorohepta-1,3,5-trien-3-yl] cyanate?
The InChIKey is UIERMDDUZNXARG-IUMFQGNOSA-N. The full InChI is InChI=1S/C8H8ClNO/c1-3-7(9)5-8(4-2)11-6-10/h3-5H,2H2,1H3/b7-3+,8-5+.
What are the key properties of [(3E,5E)-5-chlorohepta-1,3,5-trien-3-yl] cyanate?
[(3E,5E)-5-chlorohepta-1,3,5-trien-3-yl] cyanate has a molecular weight of 169.61 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5E)-5-chlorohepta-1,3,5-trien-3-yl] cyanate is sourced from PubChem (CID 145116854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).