5-[(1E)-hepta-1,4,6-trienyl]-3,4-dihydro-2H-pyrrole

C11H15N — CID 143332856

IUPAC5-[(1E)-hepta-1,4,6-trienyl]-3,4-dihydro-2H-pyrrole
SMILESC=CC=CC/C=C/C1=NCCC1
InChIInChI=1S/C11H15N/c1-2-3-4-5-6-8-11-9-7-10-12-11/h2-4,6,8H,1,5,7,9-10H2/b4-3?,8-6+
InChIKeyDKIOVTRRUQPWCR-QKXZUPAQSA-N
MW161.25 g/mol
LogP2.91
Rot. Bonds4

About 5-[(1E)-hepta-1,4,6-trienyl]-3,4-dihydro-2H-pyrrole

5-[(1E)-hepta-1,4,6-trienyl]-3,4-dihydro-2H-pyrrole (PubChem CID 143332856) has the molecular formula C11H15N and a molecular weight of 161.25 g/mol. Its IUPAC name is 5-[(1E)-hepta-1,4,6-trienyl]-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name5-[(1E)-hepta-1,4,6-trienyl]-3,4-dihydro-2H-pyrrole
PubChem CID143332856
Molecular FormulaC11H15N
Molecular Weight161.25 g/mol
Exact Mass161.12
IUPAC Name5-[(1E)-hepta-1,4,6-trienyl]-3,4-dihydro-2H-pyrrole
SMILESC=CC=CC/C=C/C1=NCCC1
InChIInChI=1S/C11H15N/c1-2-3-4-5-6-8-11-9-7-10-12-11/h2-4,6,8H,1,5,7,9-10H2/b4-3?,8-6+
InChIKeyDKIOVTRRUQPWCR-QKXZUPAQSA-N
XLogP2.91
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 52.91
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

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Nigrifactin
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2-(1-Propenyl)-delta1-piperideine
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6-[(E)-prop-1-enyl]-2,3,4,5-tetrahydropyridine
CID 15937508
6-Prop-1-enyl-2,3,4,5-tetrahydropyridine
CID 76453742
CID 101409054
CID 101409054
3-methyl-5-penta-1,3-dienyl-3,4-dihydro-2H-pyrrole
CID 162856209
2,3,5,6-Tetrahydrocyclohepta[b]pyrrole
CID 91212488
2-fluoro-N-pentylcyclohexa-2,4-dien-1-imine
CID 67831795
2-butyl-5-hepta-1,3-dienyl-3,4-dihydro-2H-pyrrole
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CID 90829219

Frequently Asked Questions

What is the IUPAC name of 5-[(1E)-hepta-1,4,6-trienyl]-3,4-dihydro-2H-pyrrole?
The IUPAC name of 5-[(1E)-hepta-1,4,6-trienyl]-3,4-dihydro-2H-pyrrole (CID 143332856) is 5-[(1E)-hepta-1,4,6-trienyl]-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 5-[(1E)-hepta-1,4,6-trienyl]-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 5-[(1E)-hepta-1,4,6-trienyl]-3,4-dihydro-2H-pyrrole is C=CC=CC/C=C/C1=NCCC1.
What is the InChIKey of 5-[(1E)-hepta-1,4,6-trienyl]-3,4-dihydro-2H-pyrrole?
The InChIKey is DKIOVTRRUQPWCR-QKXZUPAQSA-N. The full InChI is InChI=1S/C11H15N/c1-2-3-4-5-6-8-11-9-7-10-12-11/h2-4,6,8H,1,5,7,9-10H2/b4-3?,8-6+.
What are the key properties of 5-[(1E)-hepta-1,4,6-trienyl]-3,4-dihydro-2H-pyrrole?
5-[(1E)-hepta-1,4,6-trienyl]-3,4-dihydro-2H-pyrrole has a molecular weight of 161.25 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E)-hepta-1,4,6-trienyl]-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 143332856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).