(Z)-3-(3-ethyl-6-methoxy-2H-azepin-7-yl)prop-2-enal

C12H15NO2 — CID 129076841

IUPAC(Z)-3-(3-ethyl-6-methoxy-2H-azepin-7-yl)prop-2-enal
SMILESCCC1=CC=C(OC)C(/C=C\C=O)=NC1
InChIInChI=1S/C12H15NO2/c1-3-10-6-7-12(15-2)11(13-9-10)5-4-8-14/h4-8H,3,9H2,1-2H3/b5-4-
InChIKeyJGTKVTHAOGCXQW-PLNGDYQASA-N
MW205.26 g/mol
LogP2.06
Rot. Bonds4

About (Z)-3-(3-ethyl-6-methoxy-2H-azepin-7-yl)prop-2-enal

(Z)-3-(3-ethyl-6-methoxy-2H-azepin-7-yl)prop-2-enal (PubChem CID 129076841) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is (Z)-3-(3-ethyl-6-methoxy-2H-azepin-7-yl)prop-2-enal.

Molecular Properties

Compound Name(Z)-3-(3-ethyl-6-methoxy-2H-azepin-7-yl)prop-2-enal
PubChem CID129076841
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name(Z)-3-(3-ethyl-6-methoxy-2H-azepin-7-yl)prop-2-enal
SMILESCCC1=CC=C(OC)C(/C=C\C=O)=NC1
InChIInChI=1S/C12H15NO2/c1-3-10-6-7-12(15-2)11(13-9-10)5-4-8-14/h4-8H,3,9H2,1-2H3/b5-4-
InChIKeyJGTKVTHAOGCXQW-PLNGDYQASA-N
XLogP2.06
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-ethyl-6-methoxy-2H-azepin-7-yl)prop-2-enal?
The IUPAC name of (Z)-3-(3-ethyl-6-methoxy-2H-azepin-7-yl)prop-2-enal (CID 129076841) is (Z)-3-(3-ethyl-6-methoxy-2H-azepin-7-yl)prop-2-enal.
What is the SMILES notation for (Z)-3-(3-ethyl-6-methoxy-2H-azepin-7-yl)prop-2-enal?
The canonical SMILES for (Z)-3-(3-ethyl-6-methoxy-2H-azepin-7-yl)prop-2-enal is CCC1=CC=C(OC)C(/C=C\C=O)=NC1.
What is the InChIKey of (Z)-3-(3-ethyl-6-methoxy-2H-azepin-7-yl)prop-2-enal?
The InChIKey is JGTKVTHAOGCXQW-PLNGDYQASA-N. The full InChI is InChI=1S/C12H15NO2/c1-3-10-6-7-12(15-2)11(13-9-10)5-4-8-14/h4-8H,3,9H2,1-2H3/b5-4-.
What are the key properties of (Z)-3-(3-ethyl-6-methoxy-2H-azepin-7-yl)prop-2-enal?
(Z)-3-(3-ethyl-6-methoxy-2H-azepin-7-yl)prop-2-enal has a molecular weight of 205.26 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-ethyl-6-methoxy-2H-azepin-7-yl)prop-2-enal is sourced from PubChem (CID 129076841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).