4-ethylpyridazine;N-[(E)-2-methylbut-1-enyl]prop-2-en-1-imine

C14H21N3 — CID 168999291

IUPAC4-ethylpyridazine;N-[(E)-2-methylbut-1-enyl]prop-2-en-1-imine
SMILESC=C/C=N/C=C(\C)CC.CCc1ccnnc1
InChIInChI=1S/C8H13N.C6H8N2/c1-4-6-9-7-8(3)5-2;1-2-6-3-4-7-8-5-6/h4,6-7H,1,5H2,2-3H3;3-5H,2H2,1H3/b8-7+,9-6+;
InChIKeyQYJGKEPENMOSIX-CFIVAETHSA-N
MW231.34 g/mol
LogP3.60
Rot. Bonds4

About 4-ethylpyridazine;N-[(E)-2-methylbut-1-enyl]prop-2-en-1-imine

4-ethylpyridazine;N-[(E)-2-methylbut-1-enyl]prop-2-en-1-imine (PubChem CID 168999291) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 4-ethylpyridazine;N-[(E)-2-methylbut-1-enyl]prop-2-en-1-imine.

Molecular Properties

Compound Name4-ethylpyridazine;N-[(E)-2-methylbut-1-enyl]prop-2-en-1-imine
PubChem CID168999291
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name4-ethylpyridazine;N-[(E)-2-methylbut-1-enyl]prop-2-en-1-imine
SMILESC=C/C=N/C=C(\C)CC.CCc1ccnnc1
InChIInChI=1S/C8H13N.C6H8N2/c1-4-6-9-7-8(3)5-2;1-2-6-3-4-7-8-5-6/h4,6-7H,1,5H2,2-3H3;3-5H,2H2,1H3/b8-7+,9-6+;
InChIKeyQYJGKEPENMOSIX-CFIVAETHSA-N
XLogP3.60
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethylpyridazine;N-[(E)-2-methylbut-1-enyl]prop-2-en-1-imine?
The IUPAC name of 4-ethylpyridazine;N-[(E)-2-methylbut-1-enyl]prop-2-en-1-imine (CID 168999291) is 4-ethylpyridazine;N-[(E)-2-methylbut-1-enyl]prop-2-en-1-imine.
What is the SMILES notation for 4-ethylpyridazine;N-[(E)-2-methylbut-1-enyl]prop-2-en-1-imine?
The canonical SMILES for 4-ethylpyridazine;N-[(E)-2-methylbut-1-enyl]prop-2-en-1-imine is C=C/C=N/C=C(\C)CC.CCc1ccnnc1.
What is the InChIKey of 4-ethylpyridazine;N-[(E)-2-methylbut-1-enyl]prop-2-en-1-imine?
The InChIKey is QYJGKEPENMOSIX-CFIVAETHSA-N. The full InChI is InChI=1S/C8H13N.C6H8N2/c1-4-6-9-7-8(3)5-2;1-2-6-3-4-7-8-5-6/h4,6-7H,1,5H2,2-3H3;3-5H,2H2,1H3/b8-7+,9-6+;.
What are the key properties of 4-ethylpyridazine;N-[(E)-2-methylbut-1-enyl]prop-2-en-1-imine?
4-ethylpyridazine;N-[(E)-2-methylbut-1-enyl]prop-2-en-1-imine has a molecular weight of 231.34 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylpyridazine;N-[(E)-2-methylbut-1-enyl]prop-2-en-1-imine is sourced from PubChem (CID 168999291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).