1-[(2E)-8-acetyl-1-azacycloocta-2,5,6,8-tetraen-3-yl]ethanone

C11H11NO2 — CID 143490302

IUPAC1-[(2E)-8-acetyl-1-azacycloocta-2,5,6,8-tetraen-3-yl]ethanone
SMILESCC(=O)/C1=C/N=C(/C(C)=O)C=C=CC1
InChIInChI=1S/C11H11NO2/c1-8(13)10-5-3-4-6-11(9(2)14)12-7-10/h3,6-7H,5H2,1-2H3/b10-7+,12-11+
InChIKeyQSZPQJXBIJGLAA-OFJXCKHESA-N
MW189.21 g/mol
LogP1.60
Rot. Bonds2

About 1-[(2E)-8-acetyl-1-azacycloocta-2,5,6,8-tetraen-3-yl]ethanone

1-[(2E)-8-acetyl-1-azacycloocta-2,5,6,8-tetraen-3-yl]ethanone (PubChem CID 143490302) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 1-[(2E)-8-acetyl-1-azacycloocta-2,5,6,8-tetraen-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2E)-8-acetyl-1-azacycloocta-2,5,6,8-tetraen-3-yl]ethanone
PubChem CID143490302
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name1-[(2E)-8-acetyl-1-azacycloocta-2,5,6,8-tetraen-3-yl]ethanone
SMILESCC(=O)/C1=C/N=C(/C(C)=O)C=C=CC1
InChIInChI=1S/C11H11NO2/c1-8(13)10-5-3-4-6-11(9(2)14)12-7-10/h3,6-7H,5H2,1-2H3/b10-7+,12-11+
InChIKeyQSZPQJXBIJGLAA-OFJXCKHESA-N
XLogP1.60
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-8-acetyl-1-azacycloocta-2,5,6,8-tetraen-3-yl]ethanone?
The IUPAC name of 1-[(2E)-8-acetyl-1-azacycloocta-2,5,6,8-tetraen-3-yl]ethanone (CID 143490302) is 1-[(2E)-8-acetyl-1-azacycloocta-2,5,6,8-tetraen-3-yl]ethanone.
What is the SMILES notation for 1-[(2E)-8-acetyl-1-azacycloocta-2,5,6,8-tetraen-3-yl]ethanone?
The canonical SMILES for 1-[(2E)-8-acetyl-1-azacycloocta-2,5,6,8-tetraen-3-yl]ethanone is CC(=O)/C1=C/N=C(/C(C)=O)C=C=CC1.
What is the InChIKey of 1-[(2E)-8-acetyl-1-azacycloocta-2,5,6,8-tetraen-3-yl]ethanone?
The InChIKey is QSZPQJXBIJGLAA-OFJXCKHESA-N. The full InChI is InChI=1S/C11H11NO2/c1-8(13)10-5-3-4-6-11(9(2)14)12-7-10/h3,6-7H,5H2,1-2H3/b10-7+,12-11+.
What are the key properties of 1-[(2E)-8-acetyl-1-azacycloocta-2,5,6,8-tetraen-3-yl]ethanone?
1-[(2E)-8-acetyl-1-azacycloocta-2,5,6,8-tetraen-3-yl]ethanone has a molecular weight of 189.21 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-8-acetyl-1-azacycloocta-2,5,6,8-tetraen-3-yl]ethanone is sourced from PubChem (CID 143490302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).