1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dimethylidenepyrrole

C13H15N — CID 134505198

IUPAC1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dimethylidenepyrrole
SMILESC=C/C=C\C(=C/C)n1c(=C)ccc1=C
InChIInChI=1S/C13H15N/c1-5-7-8-13(6-2)14-11(3)9-10-12(14)4/h5-10H,1,3-4H2,2H3/b8-7-,13-6+
InChIKeyMXFJZBHSWUFXAN-ZUKYEBQOSA-N
MW185.27 g/mol
LogP1.91
Rot. Bonds3

About 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dimethylidenepyrrole

1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dimethylidenepyrrole (PubChem CID 134505198) has the molecular formula C13H15N and a molecular weight of 185.27 g/mol. Its IUPAC name is 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dimethylidenepyrrole.

Molecular Properties

Compound Name1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dimethylidenepyrrole
PubChem CID134505198
Molecular FormulaC13H15N
Molecular Weight185.27 g/mol
Exact Mass185.12
IUPAC Name1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dimethylidenepyrrole
SMILESC=C/C=C\C(=C/C)n1c(=C)ccc1=C
InChIInChI=1S/C13H15N/c1-5-7-8-13(6-2)14-11(3)9-10-12(14)4/h5-10H,1,3-4H2,2H3/b8-7-,13-6+
InChIKeyMXFJZBHSWUFXAN-ZUKYEBQOSA-N
XLogP1.91
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2,5-dimethylidenepyrrole
CID 130374274
ethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrole-2,5-dione
CID 143649128
[9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-pyridin-3-ylcarbazol-2-yl]boronic acid
CID 145148571
ethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]piperazine
CID 143059100
[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzene
CID 12628363
ethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrole-2,5-dione;bis(2-methylpropane);1-phenylpyrrole-2,5-dione
CID 145228319
4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]aniline
CID 142183430
1-bromo-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzene
CID 144639814
2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-methylaniline
CID 145370684
ethane;(3Z)-2-methylhexa-1,3,5-triene;1,4-xylene
CID 144729160
ethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-3-[(3E)-hexa-1,3,5-trien-3-yl]oxybenzene
CID 142063297
4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylphenol
CID 143899336

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dimethylidenepyrrole?
The IUPAC name of 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dimethylidenepyrrole (CID 134505198) is 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dimethylidenepyrrole.
What is the SMILES notation for 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dimethylidenepyrrole?
The canonical SMILES for 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dimethylidenepyrrole is C=C/C=C\C(=C/C)n1c(=C)ccc1=C.
What is the InChIKey of 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dimethylidenepyrrole?
The InChIKey is MXFJZBHSWUFXAN-ZUKYEBQOSA-N. The full InChI is InChI=1S/C13H15N/c1-5-7-8-13(6-2)14-11(3)9-10-12(14)4/h5-10H,1,3-4H2,2H3/b8-7-,13-6+.
What are the key properties of 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dimethylidenepyrrole?
1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dimethylidenepyrrole has a molecular weight of 185.27 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dimethylidenepyrrole is sourced from PubChem (CID 134505198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).