(7E)-2-ethenyl-7-ethylidene-6-propyl-1,2,3,6-tetrahydroazepine

C13H21N — CID 118331752

IUPAC(7E)-2-ethenyl-7-ethylidene-6-propyl-1,2,3,6-tetrahydroazepine
SMILESC=CC1CC=CC(CCC)/C(=C\C)N1
InChIInChI=1S/C13H21N/c1-4-8-11-9-7-10-12(5-2)14-13(11)6-3/h5-7,9,11-12,14H,2,4,8,10H2,1,3H3/b13-6+
InChIKeyQCEJGIZRWORSGH-AWNIVKPZSA-N
MW191.32 g/mol
LogP3.41
Rot. Bonds3

About (7E)-2-ethenyl-7-ethylidene-6-propyl-1,2,3,6-tetrahydroazepine

(7E)-2-ethenyl-7-ethylidene-6-propyl-1,2,3,6-tetrahydroazepine (PubChem CID 118331752) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is (7E)-2-ethenyl-7-ethylidene-6-propyl-1,2,3,6-tetrahydroazepine.

Molecular Properties

Compound Name(7E)-2-ethenyl-7-ethylidene-6-propyl-1,2,3,6-tetrahydroazepine
PubChem CID118331752
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name(7E)-2-ethenyl-7-ethylidene-6-propyl-1,2,3,6-tetrahydroazepine
SMILESC=CC1CC=CC(CCC)/C(=C\C)N1
InChIInChI=1S/C13H21N/c1-4-8-11-9-7-10-12(5-2)14-13(11)6-3/h5-7,9,11-12,14H,2,4,8,10H2,1,3H3/b13-6+
InChIKeyQCEJGIZRWORSGH-AWNIVKPZSA-N
XLogP3.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7E)-2-ethenyl-7-ethylidene-6-propyl-1,2,3,6-tetrahydroazepine?
The IUPAC name of (7E)-2-ethenyl-7-ethylidene-6-propyl-1,2,3,6-tetrahydroazepine (CID 118331752) is (7E)-2-ethenyl-7-ethylidene-6-propyl-1,2,3,6-tetrahydroazepine.
What is the SMILES notation for (7E)-2-ethenyl-7-ethylidene-6-propyl-1,2,3,6-tetrahydroazepine?
The canonical SMILES for (7E)-2-ethenyl-7-ethylidene-6-propyl-1,2,3,6-tetrahydroazepine is C=CC1CC=CC(CCC)/C(=C\C)N1.
What is the InChIKey of (7E)-2-ethenyl-7-ethylidene-6-propyl-1,2,3,6-tetrahydroazepine?
The InChIKey is QCEJGIZRWORSGH-AWNIVKPZSA-N. The full InChI is InChI=1S/C13H21N/c1-4-8-11-9-7-10-12(5-2)14-13(11)6-3/h5-7,9,11-12,14H,2,4,8,10H2,1,3H3/b13-6+.
What are the key properties of (7E)-2-ethenyl-7-ethylidene-6-propyl-1,2,3,6-tetrahydroazepine?
(7E)-2-ethenyl-7-ethylidene-6-propyl-1,2,3,6-tetrahydroazepine has a molecular weight of 191.32 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-2-ethenyl-7-ethylidene-6-propyl-1,2,3,6-tetrahydroazepine is sourced from PubChem (CID 118331752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).