6-[(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)methyl-ethylamino]pyridazine-3-carbonitrile

C20H21BrN4O — CID 18693237

IUPAC6-[(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)methyl-ethylamino]pyridazine-3-carbonitrile
SMILESCCN(Cc1cc(Br)ccc1OC1C=CCCC1)c1ccc(C#N)nn1
InChIInChI=1S/C20H21BrN4O/c1-2-25(20-11-9-17(13-22)23-24-20)14-15-12-16(21)8-10-19(15)26-18-6-4-3-5-7-18/h4,6,8-12,18H,2-3,5,7,14H2,1H3
InChIKeyRANGYYFNMUTAAE-UHFFFAOYSA-N
MW413.32 g/mol
LogP4.62
Rot. Bonds6

About 6-[(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)methyl-ethylamino]pyridazine-3-carbonitrile

6-[(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)methyl-ethylamino]pyridazine-3-carbonitrile (PubChem CID 18693237) has the molecular formula C20H21BrN4O and a molecular weight of 413.32 g/mol. Its IUPAC name is 6-[(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)methyl-ethylamino]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-[(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)methyl-ethylamino]pyridazine-3-carbonitrile
PubChem CID18693237
Molecular FormulaC20H21BrN4O
Molecular Weight413.32 g/mol
Exact Mass412.09
IUPAC Name6-[(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)methyl-ethylamino]pyridazine-3-carbonitrile
SMILESCCN(Cc1cc(Br)ccc1OC1C=CCCC1)c1ccc(C#N)nn1
InChIInChI=1S/C20H21BrN4O/c1-2-25(20-11-9-17(13-22)23-24-20)14-15-12-16(21)8-10-19(15)26-18-6-4-3-5-7-18/h4,6,8-12,18H,2-3,5,7,14H2,1H3
InChIKeyRANGYYFNMUTAAE-UHFFFAOYSA-N
XLogP4.62
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)methyl-ethylamino]pyridazine-3-carbonitrile?
The IUPAC name of 6-[(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)methyl-ethylamino]pyridazine-3-carbonitrile (CID 18693237) is 6-[(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)methyl-ethylamino]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-[(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)methyl-ethylamino]pyridazine-3-carbonitrile?
The canonical SMILES for 6-[(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)methyl-ethylamino]pyridazine-3-carbonitrile is CCN(Cc1cc(Br)ccc1OC1C=CCCC1)c1ccc(C#N)nn1.
What is the InChIKey of 6-[(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)methyl-ethylamino]pyridazine-3-carbonitrile?
The InChIKey is RANGYYFNMUTAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O/c1-2-25(20-11-9-17(13-22)23-24-20)14-15-12-16(21)8-10-19(15)26-18-6-4-3-5-7-18/h4,6,8-12,18H,2-3,5,7,14H2,1H3.
What are the key properties of 6-[(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)methyl-ethylamino]pyridazine-3-carbonitrile?
6-[(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)methyl-ethylamino]pyridazine-3-carbonitrile has a molecular weight of 413.32 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)methyl-ethylamino]pyridazine-3-carbonitrile is sourced from PubChem (CID 18693237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).