2-acetyl-3-hydroxy-4-iminocyclohexa-2,5-dien-1-one

C8H7NO3 — CID 69104305

IUPAC2-acetyl-3-hydroxy-4-iminocyclohexa-2,5-dien-1-one
SMILES[H]/N=C1\C=CC(=O)C(C(C)=O)=C1O
InChIInChI=1S/C8H7NO3/c1-4(10)7-6(11)3-2-5(9)8(7)12/h2-3,9,12H,1H3/b9-5+
InChIKeyYCRNLYFTZAYVDV-WEVVVXLNSA-N
MW165.15 g/mol
LogP0.55
Rot. Bonds1

About 2-acetyl-3-hydroxy-4-iminocyclohexa-2,5-dien-1-one

2-acetyl-3-hydroxy-4-iminocyclohexa-2,5-dien-1-one (PubChem CID 69104305) has the molecular formula C8H7NO3 and a molecular weight of 165.15 g/mol. Its IUPAC name is 2-acetyl-3-hydroxy-4-iminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2-acetyl-3-hydroxy-4-iminocyclohexa-2,5-dien-1-one
PubChem CID69104305
Molecular FormulaC8H7NO3
Molecular Weight165.15 g/mol
Exact Mass165.04
IUPAC Name2-acetyl-3-hydroxy-4-iminocyclohexa-2,5-dien-1-one
SMILES[H]/N=C1\C=CC(=O)C(C(C)=O)=C1O
InChIInChI=1S/C8H7NO3/c1-4(10)7-6(11)3-2-5(9)8(7)12/h2-3,9,12H,1H3/b9-5+
InChIKeyYCRNLYFTZAYVDV-WEVVVXLNSA-N
XLogP0.55
TPSA78.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_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 2-acetyl-3-hydroxy-4-iminocyclohexa-2,5-dien-1-one?
The IUPAC name of 2-acetyl-3-hydroxy-4-iminocyclohexa-2,5-dien-1-one (CID 69104305) is 2-acetyl-3-hydroxy-4-iminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2-acetyl-3-hydroxy-4-iminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 2-acetyl-3-hydroxy-4-iminocyclohexa-2,5-dien-1-one is [H]/N=C1\C=CC(=O)C(C(C)=O)=C1O.
What is the InChIKey of 2-acetyl-3-hydroxy-4-iminocyclohexa-2,5-dien-1-one?
The InChIKey is YCRNLYFTZAYVDV-WEVVVXLNSA-N. The full InChI is InChI=1S/C8H7NO3/c1-4(10)7-6(11)3-2-5(9)8(7)12/h2-3,9,12H,1H3/b9-5+.
What are the key properties of 2-acetyl-3-hydroxy-4-iminocyclohexa-2,5-dien-1-one?
2-acetyl-3-hydroxy-4-iminocyclohexa-2,5-dien-1-one has a molecular weight of 165.15 g/mol, XLogP of 0.55, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-hydroxy-4-iminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 69104305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).