5-(2-iminoethyl)-1-azacyclohepta-4,6,7-trien-2-one

C8H8N2O — CID 90970214

IUPAC5-(2-iminoethyl)-1-azacyclohepta-4,6,7-trien-2-one
SMILES[H]/N=C/CC1=CCC(=O)N=C=C1
InChIInChI=1S/C8H8N2O/c9-5-3-7-1-2-8(11)10-6-4-7/h1,4-5,9H,2-3H2/b9-5+
InChIKeyUFGHFNCNBYLJEE-WEVVVXLNSA-N
MW148.16 g/mol
LogP1.11
Rot. Bonds2

About 5-(2-iminoethyl)-1-azacyclohepta-4,6,7-trien-2-one

5-(2-iminoethyl)-1-azacyclohepta-4,6,7-trien-2-one (PubChem CID 90970214) has the molecular formula C8H8N2O and a molecular weight of 148.16 g/mol. Its IUPAC name is 5-(2-iminoethyl)-1-azacyclohepta-4,6,7-trien-2-one.

Molecular Properties

Compound Name5-(2-iminoethyl)-1-azacyclohepta-4,6,7-trien-2-one
PubChem CID90970214
Molecular FormulaC8H8N2O
Molecular Weight148.16 g/mol
Exact Mass148.06
IUPAC Name5-(2-iminoethyl)-1-azacyclohepta-4,6,7-trien-2-one
SMILES[H]/N=C/CC1=CCC(=O)N=C=C1
InChIInChI=1S/C8H8N2O/c9-5-3-7-1-2-8(11)10-6-4-7/h1,4-5,9H,2-3H2/b9-5+
InChIKeyUFGHFNCNBYLJEE-WEVVVXLNSA-N
XLogP1.11
TPSA53.28 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-iminoethyl)-1-azacyclohepta-4,6,7-trien-2-one?
The IUPAC name of 5-(2-iminoethyl)-1-azacyclohepta-4,6,7-trien-2-one (CID 90970214) is 5-(2-iminoethyl)-1-azacyclohepta-4,6,7-trien-2-one.
What is the SMILES notation for 5-(2-iminoethyl)-1-azacyclohepta-4,6,7-trien-2-one?
The canonical SMILES for 5-(2-iminoethyl)-1-azacyclohepta-4,6,7-trien-2-one is [H]/N=C/CC1=CCC(=O)N=C=C1.
What is the InChIKey of 5-(2-iminoethyl)-1-azacyclohepta-4,6,7-trien-2-one?
The InChIKey is UFGHFNCNBYLJEE-WEVVVXLNSA-N. The full InChI is InChI=1S/C8H8N2O/c9-5-3-7-1-2-8(11)10-6-4-7/h1,4-5,9H,2-3H2/b9-5+.
What are the key properties of 5-(2-iminoethyl)-1-azacyclohepta-4,6,7-trien-2-one?
5-(2-iminoethyl)-1-azacyclohepta-4,6,7-trien-2-one has a molecular weight of 148.16 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-iminoethyl)-1-azacyclohepta-4,6,7-trien-2-one is sourced from PubChem (CID 90970214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).