2-penta-1,3-dien-2-yl-1H-azepine

C11H13N — CID 174641220

IUPAC2-penta-1,3-dien-2-yl-1H-azepine
SMILESC=C(C=CC)C1=CC=CC=CN1
InChIInChI=1S/C11H13N/c1-3-7-10(2)11-8-5-4-6-9-12-11/h3-9,12H,2H2,1H3
InChIKeyOZFXLHHUWNOZEU-UHFFFAOYSA-N
MW159.23 g/mol
LogP2.68
Rot. Bonds2

About 2-penta-1,3-dien-2-yl-1H-azepine

2-penta-1,3-dien-2-yl-1H-azepine (PubChem CID 174641220) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is 2-penta-1,3-dien-2-yl-1H-azepine.

Molecular Properties

Compound Name2-penta-1,3-dien-2-yl-1H-azepine
PubChem CID174641220
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC Name2-penta-1,3-dien-2-yl-1H-azepine
SMILESC=C(C=CC)C1=CC=CC=CN1
InChIInChI=1S/C11H13N/c1-3-7-10(2)11-8-5-4-6-9-12-11/h3-9,12H,2H2,1H3
InChIKeyOZFXLHHUWNOZEU-UHFFFAOYSA-N
XLogP2.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 52.68
H-Bond Donors ≤ 51
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-penta-1,3-dien-2-yl-1H-azepine?
The IUPAC name of 2-penta-1,3-dien-2-yl-1H-azepine (CID 174641220) is 2-penta-1,3-dien-2-yl-1H-azepine.
What is the SMILES notation for 2-penta-1,3-dien-2-yl-1H-azepine?
The canonical SMILES for 2-penta-1,3-dien-2-yl-1H-azepine is C=C(C=CC)C1=CC=CC=CN1.
What is the InChIKey of 2-penta-1,3-dien-2-yl-1H-azepine?
The InChIKey is OZFXLHHUWNOZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N/c1-3-7-10(2)11-8-5-4-6-9-12-11/h3-9,12H,2H2,1H3.
What are the key properties of 2-penta-1,3-dien-2-yl-1H-azepine?
2-penta-1,3-dien-2-yl-1H-azepine has a molecular weight of 159.23 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-penta-1,3-dien-2-yl-1H-azepine is sourced from PubChem (CID 174641220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).