1-[4-[(3E)-hexa-1,3-dien-3-yl]-3H-pyrrol-2-yl]-N-[(Z)-prop-1-enyl]ethanimine

C15H20N2 — CID 143757034

IUPAC1-[4-[(3E)-hexa-1,3-dien-3-yl]-3H-pyrrol-2-yl]-N-[(Z)-prop-1-enyl]ethanimine
SMILESC=C/C(=C\CC)C1=CN=C(/C(C)=N/C=C\C)C1
InChIInChI=1S/C15H20N2/c1-5-8-13(7-3)14-10-15(17-11-14)12(4)16-9-6-2/h6-9,11H,3,5,10H2,1-2,4H3/b9-6-,13-8+,16-12+
InChIKeyAQMIQRYNVUTAKU-IHZAVBLPSA-N
MW228.34 g/mol
LogP4.23
Rot. Bonds5

About 1-[4-[(3E)-hexa-1,3-dien-3-yl]-3H-pyrrol-2-yl]-N-[(Z)-prop-1-enyl]ethanimine

1-[4-[(3E)-hexa-1,3-dien-3-yl]-3H-pyrrol-2-yl]-N-[(Z)-prop-1-enyl]ethanimine (PubChem CID 143757034) has the molecular formula C15H20N2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 1-[4-[(3E)-hexa-1,3-dien-3-yl]-3H-pyrrol-2-yl]-N-[(Z)-prop-1-enyl]ethanimine.

Molecular Properties

Compound Name1-[4-[(3E)-hexa-1,3-dien-3-yl]-3H-pyrrol-2-yl]-N-[(Z)-prop-1-enyl]ethanimine
PubChem CID143757034
Molecular FormulaC15H20N2
Molecular Weight228.34 g/mol
Exact Mass228.16
IUPAC Name1-[4-[(3E)-hexa-1,3-dien-3-yl]-3H-pyrrol-2-yl]-N-[(Z)-prop-1-enyl]ethanimine
SMILESC=C/C(=C\CC)C1=CN=C(/C(C)=N/C=C\C)C1
InChIInChI=1S/C15H20N2/c1-5-8-13(7-3)14-10-15(17-11-14)12(4)16-9-6-2/h6-9,11H,3,5,10H2,1-2,4H3/b9-6-,13-8+,16-12+
InChIKeyAQMIQRYNVUTAKU-IHZAVBLPSA-N
XLogP4.23
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3E)-hexa-1,3-dien-3-yl]-3H-pyrrol-2-yl]-N-[(Z)-prop-1-enyl]ethanimine?
The IUPAC name of 1-[4-[(3E)-hexa-1,3-dien-3-yl]-3H-pyrrol-2-yl]-N-[(Z)-prop-1-enyl]ethanimine (CID 143757034) is 1-[4-[(3E)-hexa-1,3-dien-3-yl]-3H-pyrrol-2-yl]-N-[(Z)-prop-1-enyl]ethanimine.
What is the SMILES notation for 1-[4-[(3E)-hexa-1,3-dien-3-yl]-3H-pyrrol-2-yl]-N-[(Z)-prop-1-enyl]ethanimine?
The canonical SMILES for 1-[4-[(3E)-hexa-1,3-dien-3-yl]-3H-pyrrol-2-yl]-N-[(Z)-prop-1-enyl]ethanimine is C=C/C(=C\CC)C1=CN=C(/C(C)=N/C=C\C)C1.
What is the InChIKey of 1-[4-[(3E)-hexa-1,3-dien-3-yl]-3H-pyrrol-2-yl]-N-[(Z)-prop-1-enyl]ethanimine?
The InChIKey is AQMIQRYNVUTAKU-IHZAVBLPSA-N. The full InChI is InChI=1S/C15H20N2/c1-5-8-13(7-3)14-10-15(17-11-14)12(4)16-9-6-2/h6-9,11H,3,5,10H2,1-2,4H3/b9-6-,13-8+,16-12+.
What are the key properties of 1-[4-[(3E)-hexa-1,3-dien-3-yl]-3H-pyrrol-2-yl]-N-[(Z)-prop-1-enyl]ethanimine?
1-[4-[(3E)-hexa-1,3-dien-3-yl]-3H-pyrrol-2-yl]-N-[(Z)-prop-1-enyl]ethanimine has a molecular weight of 228.34 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3E)-hexa-1,3-dien-3-yl]-3H-pyrrol-2-yl]-N-[(Z)-prop-1-enyl]ethanimine is sourced from PubChem (CID 143757034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).