(6Z,7E)-6-ethylidene-2-methoxy-7-prop-2-enylidene-2,5-dihydro-1H-azepine

C12H17NO — CID 143594979

IUPAC(6Z,7E)-6-ethylidene-2-methoxy-7-prop-2-enylidene-2,5-dihydro-1H-azepine
SMILESC=C/C=C1/NC(OC)C=CC/C1=C/C
InChIInChI=1S/C12H17NO/c1-4-7-11-10(5-2)8-6-9-12(13-11)14-3/h4-7,9,12-13H,1,8H2,2-3H3/b10-5-,11-7+
InChIKeyAJTWUCRSXJJPNC-RZBKYBECSA-N
MW191.27 g/mol
LogP2.52
Rot. Bonds2

About (6Z,7E)-6-ethylidene-2-methoxy-7-prop-2-enylidene-2,5-dihydro-1H-azepine

(6Z,7E)-6-ethylidene-2-methoxy-7-prop-2-enylidene-2,5-dihydro-1H-azepine (PubChem CID 143594979) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (6Z,7E)-6-ethylidene-2-methoxy-7-prop-2-enylidene-2,5-dihydro-1H-azepine.

Molecular Properties

Compound Name(6Z,7E)-6-ethylidene-2-methoxy-7-prop-2-enylidene-2,5-dihydro-1H-azepine
PubChem CID143594979
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(6Z,7E)-6-ethylidene-2-methoxy-7-prop-2-enylidene-2,5-dihydro-1H-azepine
SMILESC=C/C=C1/NC(OC)C=CC/C1=C/C
InChIInChI=1S/C12H17NO/c1-4-7-11-10(5-2)8-6-9-12(13-11)14-3/h4-7,9,12-13H,1,8H2,2-3H3/b10-5-,11-7+
InChIKeyAJTWUCRSXJJPNC-RZBKYBECSA-N
XLogP2.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.52
H-Bond Donors ≤ 51
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 (6Z,7E)-6-ethylidene-2-methoxy-7-prop-2-enylidene-2,5-dihydro-1H-azepine?
The IUPAC name of (6Z,7E)-6-ethylidene-2-methoxy-7-prop-2-enylidene-2,5-dihydro-1H-azepine (CID 143594979) is (6Z,7E)-6-ethylidene-2-methoxy-7-prop-2-enylidene-2,5-dihydro-1H-azepine.
What is the SMILES notation for (6Z,7E)-6-ethylidene-2-methoxy-7-prop-2-enylidene-2,5-dihydro-1H-azepine?
The canonical SMILES for (6Z,7E)-6-ethylidene-2-methoxy-7-prop-2-enylidene-2,5-dihydro-1H-azepine is C=C/C=C1/NC(OC)C=CC/C1=C/C.
What is the InChIKey of (6Z,7E)-6-ethylidene-2-methoxy-7-prop-2-enylidene-2,5-dihydro-1H-azepine?
The InChIKey is AJTWUCRSXJJPNC-RZBKYBECSA-N. The full InChI is InChI=1S/C12H17NO/c1-4-7-11-10(5-2)8-6-9-12(13-11)14-3/h4-7,9,12-13H,1,8H2,2-3H3/b10-5-,11-7+.
What are the key properties of (6Z,7E)-6-ethylidene-2-methoxy-7-prop-2-enylidene-2,5-dihydro-1H-azepine?
(6Z,7E)-6-ethylidene-2-methoxy-7-prop-2-enylidene-2,5-dihydro-1H-azepine has a molecular weight of 191.27 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,7E)-6-ethylidene-2-methoxy-7-prop-2-enylidene-2,5-dihydro-1H-azepine is sourced from PubChem (CID 143594979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).