(E)-7-(5-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)-3-methylidenehept-6-ene-2,4-dione

C15H15NO2 — CID 123681261

IUPAC(E)-7-(5-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)-3-methylidenehept-6-ene-2,4-dione
SMILESC=C(C(C)=O)C(=O)C/C=C/C1=NC=C=C(C)C=C1
InChIInChI=1S/C15H15NO2/c1-11-7-8-14(16-10-9-11)5-4-6-15(18)12(2)13(3)17/h4-5,7-8,10H,2,6H2,1,3H3/b5-4+
InChIKeyCAVPINLBHLDZSK-SNAWJCMRSA-N
MW241.29 g/mol
LogP2.72
Rot. Bonds5

About (E)-7-(5-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)-3-methylidenehept-6-ene-2,4-dione

(E)-7-(5-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)-3-methylidenehept-6-ene-2,4-dione (PubChem CID 123681261) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is (E)-7-(5-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)-3-methylidenehept-6-ene-2,4-dione.

Molecular Properties

Compound Name(E)-7-(5-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)-3-methylidenehept-6-ene-2,4-dione
PubChem CID123681261
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC Name(E)-7-(5-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)-3-methylidenehept-6-ene-2,4-dione
SMILESC=C(C(C)=O)C(=O)C/C=C/C1=NC=C=C(C)C=C1
InChIInChI=1S/C15H15NO2/c1-11-7-8-14(16-10-9-11)5-4-6-15(18)12(2)13(3)17/h4-5,7-8,10H,2,6H2,1,3H3/b5-4+
InChIKeyCAVPINLBHLDZSK-SNAWJCMRSA-N
XLogP2.72
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-7-(5-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)-3-methylidenehept-6-ene-2,4-dione?
The IUPAC name of (E)-7-(5-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)-3-methylidenehept-6-ene-2,4-dione (CID 123681261) is (E)-7-(5-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)-3-methylidenehept-6-ene-2,4-dione.
What is the SMILES notation for (E)-7-(5-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)-3-methylidenehept-6-ene-2,4-dione?
The canonical SMILES for (E)-7-(5-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)-3-methylidenehept-6-ene-2,4-dione is C=C(C(C)=O)C(=O)C/C=C/C1=NC=C=C(C)C=C1.
What is the InChIKey of (E)-7-(5-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)-3-methylidenehept-6-ene-2,4-dione?
The InChIKey is CAVPINLBHLDZSK-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H15NO2/c1-11-7-8-14(16-10-9-11)5-4-6-15(18)12(2)13(3)17/h4-5,7-8,10H,2,6H2,1,3H3/b5-4+.
What are the key properties of (E)-7-(5-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)-3-methylidenehept-6-ene-2,4-dione?
(E)-7-(5-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)-3-methylidenehept-6-ene-2,4-dione has a molecular weight of 241.29 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-(5-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)-3-methylidenehept-6-ene-2,4-dione is sourced from PubChem (CID 123681261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).