(4-ethanimidoylcyclohepta-1,4,6-triene-1-carbonyl)-ethenyl-methylideneazanium

C13H15N2O+ — CID 123996305

IUPAC(4-ethanimidoylcyclohepta-1,4,6-triene-1-carbonyl)-ethenyl-methylideneazanium
SMILES[H]/N=C(\C)C1=CC=CC(C(=O)[N+](=C)C=C)=CC1
InChIInChI=1S/C13H15N2O/c1-4-15(3)13(16)12-7-5-6-11(8-9-12)10(2)14/h4-7,9,14H,1,3,8H2,2H3/q+1/b14-10+
InChIKeyBBYCKZBTUCNKNO-GXDHUFHOSA-N
MW215.28 g/mol
LogP2.22
Rot. Bonds3

About (4-ethanimidoylcyclohepta-1,4,6-triene-1-carbonyl)-ethenyl-methylideneazanium

(4-ethanimidoylcyclohepta-1,4,6-triene-1-carbonyl)-ethenyl-methylideneazanium (PubChem CID 123996305) has the molecular formula C13H15N2O+ and a molecular weight of 215.28 g/mol. Its IUPAC name is (4-ethanimidoylcyclohepta-1,4,6-triene-1-carbonyl)-ethenyl-methylideneazanium.

Molecular Properties

Compound Name(4-ethanimidoylcyclohepta-1,4,6-triene-1-carbonyl)-ethenyl-methylideneazanium
PubChem CID123996305
Molecular FormulaC13H15N2O+
Molecular Weight215.28 g/mol
Exact Mass215.12
IUPAC Name(4-ethanimidoylcyclohepta-1,4,6-triene-1-carbonyl)-ethenyl-methylideneazanium
SMILES[H]/N=C(\C)C1=CC=CC(C(=O)[N+](=C)C=C)=CC1
InChIInChI=1S/C13H15N2O/c1-4-15(3)13(16)12-7-5-6-11(8-9-12)10(2)14/h4-7,9,14H,1,3,8H2,2H3/q+1/b14-10+
InChIKeyBBYCKZBTUCNKNO-GXDHUFHOSA-N
XLogP2.22
TPSA43.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-ethanimidoylcyclohepta-1,4,6-triene-1-carbonyl)-ethenyl-methylideneazanium?
The IUPAC name of (4-ethanimidoylcyclohepta-1,4,6-triene-1-carbonyl)-ethenyl-methylideneazanium (CID 123996305) is (4-ethanimidoylcyclohepta-1,4,6-triene-1-carbonyl)-ethenyl-methylideneazanium.
What is the SMILES notation for (4-ethanimidoylcyclohepta-1,4,6-triene-1-carbonyl)-ethenyl-methylideneazanium?
The canonical SMILES for (4-ethanimidoylcyclohepta-1,4,6-triene-1-carbonyl)-ethenyl-methylideneazanium is [H]/N=C(\C)C1=CC=CC(C(=O)[N+](=C)C=C)=CC1.
What is the InChIKey of (4-ethanimidoylcyclohepta-1,4,6-triene-1-carbonyl)-ethenyl-methylideneazanium?
The InChIKey is BBYCKZBTUCNKNO-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H15N2O/c1-4-15(3)13(16)12-7-5-6-11(8-9-12)10(2)14/h4-7,9,14H,1,3,8H2,2H3/q+1/b14-10+.
What are the key properties of (4-ethanimidoylcyclohepta-1,4,6-triene-1-carbonyl)-ethenyl-methylideneazanium?
(4-ethanimidoylcyclohepta-1,4,6-triene-1-carbonyl)-ethenyl-methylideneazanium has a molecular weight of 215.28 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethanimidoylcyclohepta-1,4,6-triene-1-carbonyl)-ethenyl-methylideneazanium is sourced from PubChem (CID 123996305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).