4-benzyl-3-chloro-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridazine

C18H17ClN2 — CID 145472553

IUPAC4-benzyl-3-chloro-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridazine
SMILESC=C/C=C(\C=C/C)c1cc(Cc2ccccc2)c(Cl)nn1
InChIInChI=1S/C18H17ClN2/c1-3-8-15(9-4-2)17-13-16(18(19)21-20-17)12-14-10-6-5-7-11-14/h3-11,13H,1,12H2,2H3/b9-4-,15-8+
InChIKeySTXVQJOEFYGPQP-ZYQXXHPFSA-N
MW296.80 g/mol
LogP4.87
Rot. Bonds5

About 4-benzyl-3-chloro-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridazine

4-benzyl-3-chloro-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridazine (PubChem CID 145472553) has the molecular formula C18H17ClN2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 4-benzyl-3-chloro-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridazine.

Molecular Properties

Compound Name4-benzyl-3-chloro-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridazine
PubChem CID145472553
Molecular FormulaC18H17ClN2
Molecular Weight296.80 g/mol
Exact Mass296.11
IUPAC Name4-benzyl-3-chloro-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridazine
SMILESC=C/C=C(\C=C/C)c1cc(Cc2ccccc2)c(Cl)nn1
InChIInChI=1S/C18H17ClN2/c1-3-8-15(9-4-2)17-13-16(18(19)21-20-17)12-14-10-6-5-7-11-14/h3-11,13H,1,12H2,2H3/b9-4-,15-8+
InChIKeySTXVQJOEFYGPQP-ZYQXXHPFSA-N
XLogP4.87
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-chloro-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridazine?
The IUPAC name of 4-benzyl-3-chloro-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridazine (CID 145472553) is 4-benzyl-3-chloro-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridazine.
What is the SMILES notation for 4-benzyl-3-chloro-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridazine?
The canonical SMILES for 4-benzyl-3-chloro-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridazine is C=C/C=C(\C=C/C)c1cc(Cc2ccccc2)c(Cl)nn1.
What is the InChIKey of 4-benzyl-3-chloro-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridazine?
The InChIKey is STXVQJOEFYGPQP-ZYQXXHPFSA-N. The full InChI is InChI=1S/C18H17ClN2/c1-3-8-15(9-4-2)17-13-16(18(19)21-20-17)12-14-10-6-5-7-11-14/h3-11,13H,1,12H2,2H3/b9-4-,15-8+.
What are the key properties of 4-benzyl-3-chloro-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridazine?
4-benzyl-3-chloro-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridazine has a molecular weight of 296.80 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-chloro-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridazine is sourced from PubChem (CID 145472553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).