(E)-4-(2,5-dimethanimidoylcyclohexa-1,5-dien-1-yl)-3-methylbut-3-en-2-one

C13H16N2O — CID 163426065

IUPAC(E)-4-(2,5-dimethanimidoylcyclohexa-1,5-dien-1-yl)-3-methylbut-3-en-2-one
SMILES[H]/N=C/C1=CC(/C=C(\C)C(C)=O)=C(/C=N/[H])CC1
InChIInChI=1S/C13H16N2O/c1-9(10(2)16)5-13-6-11(7-14)3-4-12(13)8-15/h5-8,14-15H,3-4H2,1-2H3/b9-5+,14-7+,15-8+
InChIKeyAMPZMJPTTFWLDO-YMPXPAQFSA-N
MW216.28 g/mol
LogP2.84
Rot. Bonds4

About (E)-4-(2,5-dimethanimidoylcyclohexa-1,5-dien-1-yl)-3-methylbut-3-en-2-one

(E)-4-(2,5-dimethanimidoylcyclohexa-1,5-dien-1-yl)-3-methylbut-3-en-2-one (PubChem CID 163426065) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is (E)-4-(2,5-dimethanimidoylcyclohexa-1,5-dien-1-yl)-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(2,5-dimethanimidoylcyclohexa-1,5-dien-1-yl)-3-methylbut-3-en-2-one
PubChem CID163426065
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name(E)-4-(2,5-dimethanimidoylcyclohexa-1,5-dien-1-yl)-3-methylbut-3-en-2-one
SMILES[H]/N=C/C1=CC(/C=C(\C)C(C)=O)=C(/C=N/[H])CC1
InChIInChI=1S/C13H16N2O/c1-9(10(2)16)5-13-6-11(7-14)3-4-12(13)8-15/h5-8,14-15H,3-4H2,1-2H3/b9-5+,14-7+,15-8+
InChIKeyAMPZMJPTTFWLDO-YMPXPAQFSA-N
XLogP2.84
TPSA64.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,5-dimethanimidoylcyclohexa-1,5-dien-1-yl)-3-methylbut-3-en-2-one?
The IUPAC name of (E)-4-(2,5-dimethanimidoylcyclohexa-1,5-dien-1-yl)-3-methylbut-3-en-2-one (CID 163426065) is (E)-4-(2,5-dimethanimidoylcyclohexa-1,5-dien-1-yl)-3-methylbut-3-en-2-one.
What is the SMILES notation for (E)-4-(2,5-dimethanimidoylcyclohexa-1,5-dien-1-yl)-3-methylbut-3-en-2-one?
The canonical SMILES for (E)-4-(2,5-dimethanimidoylcyclohexa-1,5-dien-1-yl)-3-methylbut-3-en-2-one is [H]/N=C/C1=CC(/C=C(\C)C(C)=O)=C(/C=N/[H])CC1.
What is the InChIKey of (E)-4-(2,5-dimethanimidoylcyclohexa-1,5-dien-1-yl)-3-methylbut-3-en-2-one?
The InChIKey is AMPZMJPTTFWLDO-YMPXPAQFSA-N. The full InChI is InChI=1S/C13H16N2O/c1-9(10(2)16)5-13-6-11(7-14)3-4-12(13)8-15/h5-8,14-15H,3-4H2,1-2H3/b9-5+,14-7+,15-8+.
What are the key properties of (E)-4-(2,5-dimethanimidoylcyclohexa-1,5-dien-1-yl)-3-methylbut-3-en-2-one?
(E)-4-(2,5-dimethanimidoylcyclohexa-1,5-dien-1-yl)-3-methylbut-3-en-2-one has a molecular weight of 216.28 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,5-dimethanimidoylcyclohexa-1,5-dien-1-yl)-3-methylbut-3-en-2-one is sourced from PubChem (CID 163426065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).