acetic acid;naphthalene-1,4-dione

C14H14O6 — CID 163817542

IUPACacetic acid;naphthalene-1,4-dione
SMILESCC(=O)O.CC(=O)O.O=C1C=CC(=O)c2ccccc21
InChIInChI=1S/C10H6O2.2C2H4O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9;2*1-2(3)4/h1-6H;2*1H3,(H,3,4)
InChIKeyNSPPRGIZEPZUMF-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.80
Rot. Bonds

About acetic acid;naphthalene-1,4-dione

acetic acid;naphthalene-1,4-dione (PubChem CID 163817542) has the molecular formula C14H14O6 and a molecular weight of 278.26 g/mol. Its IUPAC name is acetic acid;naphthalene-1,4-dione.

Molecular Properties

Compound Nameacetic acid;naphthalene-1,4-dione
PubChem CID163817542
Molecular FormulaC14H14O6
Molecular Weight278.26 g/mol
Exact Mass278.08
IUPAC Nameacetic acid;naphthalene-1,4-dione
SMILESCC(=O)O.CC(=O)O.O=C1C=CC(=O)c2ccccc21
InChIInChI=1S/C10H6O2.2C2H4O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9;2*1-2(3)4/h1-6H;2*1H3,(H,3,4)
InChIKeyNSPPRGIZEPZUMF-UHFFFAOYSA-N
XLogP1.80
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;naphthalene-1,4-dione?
The IUPAC name of acetic acid;naphthalene-1,4-dione (CID 163817542) is acetic acid;naphthalene-1,4-dione.
What is the SMILES notation for acetic acid;naphthalene-1,4-dione?
The canonical SMILES for acetic acid;naphthalene-1,4-dione is CC(=O)O.CC(=O)O.O=C1C=CC(=O)c2ccccc21.
What is the InChIKey of acetic acid;naphthalene-1,4-dione?
The InChIKey is NSPPRGIZEPZUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6O2.2C2H4O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9;2*1-2(3)4/h1-6H;2*1H3,(H,3,4).
What are the key properties of acetic acid;naphthalene-1,4-dione?
acetic acid;naphthalene-1,4-dione has a molecular weight of 278.26 g/mol, XLogP of 1.80, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;naphthalene-1,4-dione is sourced from PubChem (CID 163817542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).