2-chloro-4-cyclohexa-1,3-dien-1-yl-6-[(4Z)-hepta-4,6-dien-3-yl]-1,3,5-triazine

C16H18ClN3 — CID 88580786

IUPAC2-chloro-4-cyclohexa-1,3-dien-1-yl-6-[(4Z)-hepta-4,6-dien-3-yl]-1,3,5-triazine
SMILESC=C/C=C\C(CC)c1nc(Cl)nc(C2=CC=CCC2)n1
InChIInChI=1S/C16H18ClN3/c1-3-5-9-12(4-2)14-18-15(20-16(17)19-14)13-10-7-6-8-11-13/h3,5-7,9-10,12H,1,4,8,11H2,2H3/b9-5-
InChIKeyJCRWRVQWNZDJMP-UITAMQMPSA-N
MW287.79 g/mol
LogP4.49
Rot. Bonds5

About 2-chloro-4-cyclohexa-1,3-dien-1-yl-6-[(4Z)-hepta-4,6-dien-3-yl]-1,3,5-triazine

2-chloro-4-cyclohexa-1,3-dien-1-yl-6-[(4Z)-hepta-4,6-dien-3-yl]-1,3,5-triazine (PubChem CID 88580786) has the molecular formula C16H18ClN3 and a molecular weight of 287.79 g/mol. Its IUPAC name is 2-chloro-4-cyclohexa-1,3-dien-1-yl-6-[(4Z)-hepta-4,6-dien-3-yl]-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-cyclohexa-1,3-dien-1-yl-6-[(4Z)-hepta-4,6-dien-3-yl]-1,3,5-triazine
PubChem CID88580786
Molecular FormulaC16H18ClN3
Molecular Weight287.79 g/mol
Exact Mass287.12
IUPAC Name2-chloro-4-cyclohexa-1,3-dien-1-yl-6-[(4Z)-hepta-4,6-dien-3-yl]-1,3,5-triazine
SMILESC=C/C=C\C(CC)c1nc(Cl)nc(C2=CC=CCC2)n1
InChIInChI=1S/C16H18ClN3/c1-3-5-9-12(4-2)14-18-15(20-16(17)19-14)13-10-7-6-8-11-13/h3,5-7,9-10,12H,1,4,8,11H2,2H3/b9-5-
InChIKeyJCRWRVQWNZDJMP-UITAMQMPSA-N
XLogP4.49
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-cyclohexa-1,3-dien-1-yl-6-[(4Z)-hepta-4,6-dien-3-yl]-1,3,5-triazine?
The IUPAC name of 2-chloro-4-cyclohexa-1,3-dien-1-yl-6-[(4Z)-hepta-4,6-dien-3-yl]-1,3,5-triazine (CID 88580786) is 2-chloro-4-cyclohexa-1,3-dien-1-yl-6-[(4Z)-hepta-4,6-dien-3-yl]-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-cyclohexa-1,3-dien-1-yl-6-[(4Z)-hepta-4,6-dien-3-yl]-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-cyclohexa-1,3-dien-1-yl-6-[(4Z)-hepta-4,6-dien-3-yl]-1,3,5-triazine is C=C/C=C\C(CC)c1nc(Cl)nc(C2=CC=CCC2)n1.
What is the InChIKey of 2-chloro-4-cyclohexa-1,3-dien-1-yl-6-[(4Z)-hepta-4,6-dien-3-yl]-1,3,5-triazine?
The InChIKey is JCRWRVQWNZDJMP-UITAMQMPSA-N. The full InChI is InChI=1S/C16H18ClN3/c1-3-5-9-12(4-2)14-18-15(20-16(17)19-14)13-10-7-6-8-11-13/h3,5-7,9-10,12H,1,4,8,11H2,2H3/b9-5-.
What are the key properties of 2-chloro-4-cyclohexa-1,3-dien-1-yl-6-[(4Z)-hepta-4,6-dien-3-yl]-1,3,5-triazine?
2-chloro-4-cyclohexa-1,3-dien-1-yl-6-[(4Z)-hepta-4,6-dien-3-yl]-1,3,5-triazine has a molecular weight of 287.79 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-cyclohexa-1,3-dien-1-yl-6-[(4Z)-hepta-4,6-dien-3-yl]-1,3,5-triazine is sourced from PubChem (CID 88580786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).