2-[(3E)-hepta-1,3-dien-4-yl]-5-methylidenepyrrole

C12H15N — CID 90261573

IUPAC2-[(3E)-hepta-1,3-dien-4-yl]-5-methylidenepyrrole
SMILESC=C/C=C(\CCC)C1=NC(=C)C=C1
InChIInChI=1S/C12H15N/c1-4-6-11(7-5-2)12-9-8-10(3)13-12/h4,6,8-9H,1,3,5,7H2,2H3/b11-6+
InChIKeyICUOALOENJLVFR-IZZDOVSWSA-N
MW173.26 g/mol
LogP3.42
Rot. Bonds4

About 2-[(3E)-hepta-1,3-dien-4-yl]-5-methylidenepyrrole

2-[(3E)-hepta-1,3-dien-4-yl]-5-methylidenepyrrole (PubChem CID 90261573) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is 2-[(3E)-hepta-1,3-dien-4-yl]-5-methylidenepyrrole.

Molecular Properties

Compound Name2-[(3E)-hepta-1,3-dien-4-yl]-5-methylidenepyrrole
PubChem CID90261573
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name2-[(3E)-hepta-1,3-dien-4-yl]-5-methylidenepyrrole
SMILESC=C/C=C(\CCC)C1=NC(=C)C=C1
InChIInChI=1S/C12H15N/c1-4-6-11(7-5-2)12-9-8-10(3)13-12/h4,6,8-9H,1,3,5,7H2,2H3/b11-6+
InChIKeyICUOALOENJLVFR-IZZDOVSWSA-N
XLogP3.42
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-hepta-1,3-dien-4-yl]-5-methylidenepyrrole?
The IUPAC name of 2-[(3E)-hepta-1,3-dien-4-yl]-5-methylidenepyrrole (CID 90261573) is 2-[(3E)-hepta-1,3-dien-4-yl]-5-methylidenepyrrole.
What is the SMILES notation for 2-[(3E)-hepta-1,3-dien-4-yl]-5-methylidenepyrrole?
The canonical SMILES for 2-[(3E)-hepta-1,3-dien-4-yl]-5-methylidenepyrrole is C=C/C=C(\CCC)C1=NC(=C)C=C1.
What is the InChIKey of 2-[(3E)-hepta-1,3-dien-4-yl]-5-methylidenepyrrole?
The InChIKey is ICUOALOENJLVFR-IZZDOVSWSA-N. The full InChI is InChI=1S/C12H15N/c1-4-6-11(7-5-2)12-9-8-10(3)13-12/h4,6,8-9H,1,3,5,7H2,2H3/b11-6+.
What are the key properties of 2-[(3E)-hepta-1,3-dien-4-yl]-5-methylidenepyrrole?
2-[(3E)-hepta-1,3-dien-4-yl]-5-methylidenepyrrole has a molecular weight of 173.26 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-hepta-1,3-dien-4-yl]-5-methylidenepyrrole is sourced from PubChem (CID 90261573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).