[(2E,4Z)-6-chlorohepta-2,4-dien-3-yl] cyanate

C8H10ClNO — CID 143860101

IUPAC[(2E,4Z)-6-chlorohepta-2,4-dien-3-yl] cyanate
SMILESC/C=C(\C=C/C(C)Cl)OC#N
InChIInChI=1S/C8H10ClNO/c1-3-8(11-6-10)5-4-7(2)9/h3-5,7H,1-2H3/b5-4-,8-3+
InChIKeyCOQYKSDYTMKJMZ-UEQFWHKLSA-N
MW171.63 g/mol
LogP2.57
Rot. Bonds3

About [(2E,4Z)-6-chlorohepta-2,4-dien-3-yl] cyanate

[(2E,4Z)-6-chlorohepta-2,4-dien-3-yl] cyanate (PubChem CID 143860101) has the molecular formula C8H10ClNO and a molecular weight of 171.63 g/mol. Its IUPAC name is [(2E,4Z)-6-chlorohepta-2,4-dien-3-yl] cyanate.

Molecular Properties

Compound Name[(2E,4Z)-6-chlorohepta-2,4-dien-3-yl] cyanate
PubChem CID143860101
Molecular FormulaC8H10ClNO
Molecular Weight171.63 g/mol
Exact Mass171.05
IUPAC Name[(2E,4Z)-6-chlorohepta-2,4-dien-3-yl] cyanate
SMILESC/C=C(\C=C/C(C)Cl)OC#N
InChIInChI=1S/C8H10ClNO/c1-3-8(11-6-10)5-4-7(2)9/h3-5,7H,1-2H3/b5-4-,8-3+
InChIKeyCOQYKSDYTMKJMZ-UEQFWHKLSA-N
XLogP2.57
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.63
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E)-2,5-dichlorohexa-1,3-diene
CID 102247590
[(3E,5E)-5-chlorohepta-1,3,5-trien-3-yl] cyanate
CID 145116854
(4Z,6Z)-5,8-dichloronona-4,6-dien-2-yn-4-amine
CID 137467326
CID 101229257
CID 101229257
(E,4S)-4-methoxypent-2-enenitrile
CID 100950692
[(3Z,7Z)-10-methyl-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl] cyanate
CID 166529302
(E)-2-propan-2-ylbut-2-enenitrile
CID 145155046
(E)-1,3-dichlorobut-1-ene
CID 12632711
2-methylpropanenitrile;tetrachloromethane
CID 174700163
1-methyl-4-[(2E,4Z)-6-methylocta-2,4-dien-7-yn-3-yl]oxybenzene
CID 142206755
4-methoxy-3-methylpent-2-enenitrile
CID 104865205
cyano 2-methylbut-2-enoate
CID 154195789

Frequently Asked Questions

What is the IUPAC name of [(2E,4Z)-6-chlorohepta-2,4-dien-3-yl] cyanate?
The IUPAC name of [(2E,4Z)-6-chlorohepta-2,4-dien-3-yl] cyanate (CID 143860101) is [(2E,4Z)-6-chlorohepta-2,4-dien-3-yl] cyanate.
What is the SMILES notation for [(2E,4Z)-6-chlorohepta-2,4-dien-3-yl] cyanate?
The canonical SMILES for [(2E,4Z)-6-chlorohepta-2,4-dien-3-yl] cyanate is C/C=C(\C=C/C(C)Cl)OC#N.
What is the InChIKey of [(2E,4Z)-6-chlorohepta-2,4-dien-3-yl] cyanate?
The InChIKey is COQYKSDYTMKJMZ-UEQFWHKLSA-N. The full InChI is InChI=1S/C8H10ClNO/c1-3-8(11-6-10)5-4-7(2)9/h3-5,7H,1-2H3/b5-4-,8-3+.
What are the key properties of [(2E,4Z)-6-chlorohepta-2,4-dien-3-yl] cyanate?
[(2E,4Z)-6-chlorohepta-2,4-dien-3-yl] cyanate has a molecular weight of 171.63 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4Z)-6-chlorohepta-2,4-dien-3-yl] cyanate is sourced from PubChem (CID 143860101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).