3-acetyl-4,8-dihydroxy-2-iminonaphthalen-1-one

C12H9NO4 — CID 135460765

IUPAC3-acetyl-4,8-dihydroxy-2-iminonaphthalen-1-one
SMILES[H]/N=C1\C(=O)c2c(O)cccc2C(O)=C1C(C)=O
InChIInChI=1S/C12H9NO4/c1-5(14)8-10(13)12(17)9-6(11(8)16)3-2-4-7(9)15/h2-4,13,15-16H,1H3/b13-10-
InChIKeyYLRHQZPXMKMCAM-RAXLEYEMSA-N
MW231.21 g/mol
LogP1.47
Rot. Bonds1

About 3-acetyl-4,8-dihydroxy-2-iminonaphthalen-1-one

3-acetyl-4,8-dihydroxy-2-iminonaphthalen-1-one (PubChem CID 135460765) has the molecular formula C12H9NO4 and a molecular weight of 231.21 g/mol. Its IUPAC name is 3-acetyl-4,8-dihydroxy-2-iminonaphthalen-1-one.

Molecular Properties

Compound Name3-acetyl-4,8-dihydroxy-2-iminonaphthalen-1-one
PubChem CID135460765
Molecular FormulaC12H9NO4
Molecular Weight231.21 g/mol
Exact Mass231.05
IUPAC Name3-acetyl-4,8-dihydroxy-2-iminonaphthalen-1-one
SMILES[H]/N=C1\C(=O)c2c(O)cccc2C(O)=C1C(C)=O
InChIInChI=1S/C12H9NO4/c1-5(14)8-10(13)12(17)9-6(11(8)16)3-2-4-7(9)15/h2-4,13,15-16H,1H3/b13-10-
InChIKeyYLRHQZPXMKMCAM-RAXLEYEMSA-N
XLogP1.47
TPSA98.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4,8-dihydroxy-2-iminonaphthalen-1-one?
The IUPAC name of 3-acetyl-4,8-dihydroxy-2-iminonaphthalen-1-one (CID 135460765) is 3-acetyl-4,8-dihydroxy-2-iminonaphthalen-1-one.
What is the SMILES notation for 3-acetyl-4,8-dihydroxy-2-iminonaphthalen-1-one?
The canonical SMILES for 3-acetyl-4,8-dihydroxy-2-iminonaphthalen-1-one is [H]/N=C1\C(=O)c2c(O)cccc2C(O)=C1C(C)=O.
What is the InChIKey of 3-acetyl-4,8-dihydroxy-2-iminonaphthalen-1-one?
The InChIKey is YLRHQZPXMKMCAM-RAXLEYEMSA-N. The full InChI is InChI=1S/C12H9NO4/c1-5(14)8-10(13)12(17)9-6(11(8)16)3-2-4-7(9)15/h2-4,13,15-16H,1H3/b13-10-.
What are the key properties of 3-acetyl-4,8-dihydroxy-2-iminonaphthalen-1-one?
3-acetyl-4,8-dihydroxy-2-iminonaphthalen-1-one has a molecular weight of 231.21 g/mol, XLogP of 1.47, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4,8-dihydroxy-2-iminonaphthalen-1-one is sourced from PubChem (CID 135460765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).