2-methylnaphthalene-1,4-dione

C11H8O2 — CID 102070817

IUPAC2-methylnaphthalene-1,4-dione
SMILESCC1=C[13C](=O)c2ccccc2C1=O
InChIInChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3/i10+1
InChIKeyMJVAVZPDRWSRRC-DETAZLGJSA-N
MW173.18 g/mol
LogP2.01
Rot. Bonds

About 2-methylnaphthalene-1,4-dione

2-methylnaphthalene-1,4-dione (PubChem CID 102070817) has the molecular formula C11H8O2 and a molecular weight of 173.18 g/mol. Its IUPAC name is 2-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-methylnaphthalene-1,4-dione
PubChem CID102070817
Molecular FormulaC11H8O2
Molecular Weight173.18 g/mol
Exact Mass173.06
IUPAC Name2-methylnaphthalene-1,4-dione
SMILESCC1=C[13C](=O)c2ccccc2C1=O
InChIInChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3/i10+1
InChIKeyMJVAVZPDRWSRRC-DETAZLGJSA-N
XLogP2.01
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.18
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-methylnaphthalene-1,4-dione?
The IUPAC name of 2-methylnaphthalene-1,4-dione (CID 102070817) is 2-methylnaphthalene-1,4-dione.
What is the SMILES notation for 2-methylnaphthalene-1,4-dione?
The canonical SMILES for 2-methylnaphthalene-1,4-dione is CC1=C[13C](=O)c2ccccc2C1=O.
What is the InChIKey of 2-methylnaphthalene-1,4-dione?
The InChIKey is MJVAVZPDRWSRRC-DETAZLGJSA-N. The full InChI is InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3/i10+1.
What are the key properties of 2-methylnaphthalene-1,4-dione?
2-methylnaphthalene-1,4-dione has a molecular weight of 173.18 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylnaphthalene-1,4-dione is sourced from PubChem (CID 102070817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).