1,3-dimethyl-2H-naphthalene

C₁₂H₁₂ — CID 152754808

About 1,3-dimethyl-2H-naphthalene

1,3-dimethyl-2H-naphthalene (PubChem CID 152754808) has the molecular formula C₁₂H₁₂ and a molecular weight of 156.23 g/mol. Its IUPAC name is 1,3-dimethyl-2H-naphthalene.

Molecular Properties

• Compound Name: 1,3-dimethyl-2H-naphthalene
• PubChem CID: 152754808
• Molecular Formula: C₁₂H₁₂
• Molecular Weight: 156.23 g/mol
• Exact Mass: 156.09
• IUPAC Name: 1,3-dimethyl-2H-naphthalene
• SMILES: CC1=C=c2ccccc2=C(C)C1
• InChI: InChI=1S/C12H12/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h3-6H,7H2,1-2H3
• InChIKey: KDGJJBYTFKTTAC-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 0.00 Ų
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	156.23
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2H-naphthalene?

The IUPAC name of 1,3-dimethyl-2H-naphthalene (CID 152754808) is 1,3-dimethyl-2H-naphthalene.

What is the SMILES notation for 1,3-dimethyl-2H-naphthalene?

The canonical SMILES for 1,3-dimethyl-2H-naphthalene is CC1=C=c2ccccc2=C(C)C1.

What is the InChIKey of 1,3-dimethyl-2H-naphthalene?

The InChIKey is KDGJJBYTFKTTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h3-6H,7H2,1-2H3.

What are the key properties of 1,3-dimethyl-2H-naphthalene?

1,3-dimethyl-2H-naphthalene has a molecular weight of 156.23 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethyl-2H-naphthalene is sourced from PubChem (CID 152754808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 152754808 — identifiers, structure, computed properties (public domain)

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