(1E)-1-(2-methoxyethylidene)-3,6,7,9a-tetrahydro-2H-pyrrolo[1,2-a]azepin-5-one

C12H17NO2 — CID 11085032

IUPAC(1E)-1-(2-methoxyethylidene)-3,6,7,9a-tetrahydro-2H-pyrrolo[1,2-a]azepin-5-one
SMILESCOC/C=C1\CCN2C(=O)CCC=CC12
InChIInChI=1S/C12H17NO2/c1-15-9-7-10-6-8-13-11(10)4-2-3-5-12(13)14/h2,4,7,11H,3,5-6,8-9H2,1H3/b10-7+
InChIKeyZVIAYFWCILPSMV-JXMROGBWSA-N
MW207.27 g/mol
LogP1.51
Rot. Bonds2

About (1E)-1-(2-methoxyethylidene)-3,6,7,9a-tetrahydro-2H-pyrrolo[1,2-a]azepin-5-one

(1E)-1-(2-methoxyethylidene)-3,6,7,9a-tetrahydro-2H-pyrrolo[1,2-a]azepin-5-one (PubChem CID 11085032) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (1E)-1-(2-methoxyethylidene)-3,6,7,9a-tetrahydro-2H-pyrrolo[1,2-a]azepin-5-one.

Molecular Properties

Compound Name(1E)-1-(2-methoxyethylidene)-3,6,7,9a-tetrahydro-2H-pyrrolo[1,2-a]azepin-5-one
PubChem CID11085032
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(1E)-1-(2-methoxyethylidene)-3,6,7,9a-tetrahydro-2H-pyrrolo[1,2-a]azepin-5-one
SMILESCOC/C=C1\CCN2C(=O)CCC=CC12
InChIInChI=1S/C12H17NO2/c1-15-9-7-10-6-8-13-11(10)4-2-3-5-12(13)14/h2,4,7,11H,3,5-6,8-9H2,1H3/b10-7+
InChIKeyZVIAYFWCILPSMV-JXMROGBWSA-N
XLogP1.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1E)-1-(2-methoxyethylidene)-3,6,7,9a-tetrahydro-2H-pyrrolo[1,2-a]azepin-5-one?
The IUPAC name of (1E)-1-(2-methoxyethylidene)-3,6,7,9a-tetrahydro-2H-pyrrolo[1,2-a]azepin-5-one (CID 11085032) is (1E)-1-(2-methoxyethylidene)-3,6,7,9a-tetrahydro-2H-pyrrolo[1,2-a]azepin-5-one.
What is the SMILES notation for (1E)-1-(2-methoxyethylidene)-3,6,7,9a-tetrahydro-2H-pyrrolo[1,2-a]azepin-5-one?
The canonical SMILES for (1E)-1-(2-methoxyethylidene)-3,6,7,9a-tetrahydro-2H-pyrrolo[1,2-a]azepin-5-one is COC/C=C1\CCN2C(=O)CCC=CC12.
What is the InChIKey of (1E)-1-(2-methoxyethylidene)-3,6,7,9a-tetrahydro-2H-pyrrolo[1,2-a]azepin-5-one?
The InChIKey is ZVIAYFWCILPSMV-JXMROGBWSA-N. The full InChI is InChI=1S/C12H17NO2/c1-15-9-7-10-6-8-13-11(10)4-2-3-5-12(13)14/h2,4,7,11H,3,5-6,8-9H2,1H3/b10-7+.
What are the key properties of (1E)-1-(2-methoxyethylidene)-3,6,7,9a-tetrahydro-2H-pyrrolo[1,2-a]azepin-5-one?
(1E)-1-(2-methoxyethylidene)-3,6,7,9a-tetrahydro-2H-pyrrolo[1,2-a]azepin-5-one has a molecular weight of 207.27 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(2-methoxyethylidene)-3,6,7,9a-tetrahydro-2H-pyrrolo[1,2-a]azepin-5-one is sourced from PubChem (CID 11085032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).