2-methyl-3-(pyridin-3-ylmethyl)naphthalene-1,4-dione

C17H13NO2 — CID 14277789

IUPAC2-methyl-3-(pyridin-3-ylmethyl)naphthalene-1,4-dione
SMILESCC1=C(Cc2cccnc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H13NO2/c1-11-15(9-12-5-4-8-18-10-12)17(20)14-7-3-2-6-13(14)16(11)19/h2-8,10H,9H2,1H3
InChIKeyWLIXDRCIBTVQMR-UHFFFAOYSA-N
MW263.30 g/mol
LogP3.02
Rot. Bonds2

About 2-methyl-3-(pyridin-3-ylmethyl)naphthalene-1,4-dione

2-methyl-3-(pyridin-3-ylmethyl)naphthalene-1,4-dione (PubChem CID 14277789) has the molecular formula C17H13NO2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-methyl-3-(pyridin-3-ylmethyl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-methyl-3-(pyridin-3-ylmethyl)naphthalene-1,4-dione
PubChem CID14277789
Molecular FormulaC17H13NO2
Molecular Weight263.30 g/mol
Exact Mass263.09
IUPAC Name2-methyl-3-(pyridin-3-ylmethyl)naphthalene-1,4-dione
SMILESCC1=C(Cc2cccnc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H13NO2/c1-11-15(9-12-5-4-8-18-10-12)17(20)14-7-3-2-6-13(14)16(11)19/h2-8,10H,9H2,1H3
InChIKeyWLIXDRCIBTVQMR-UHFFFAOYSA-N
XLogP3.02
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methyl-3-(pyridin-3-ylmethyl)naphthalene-1,4-dione?
The IUPAC name of 2-methyl-3-(pyridin-3-ylmethyl)naphthalene-1,4-dione (CID 14277789) is 2-methyl-3-(pyridin-3-ylmethyl)naphthalene-1,4-dione.
What is the SMILES notation for 2-methyl-3-(pyridin-3-ylmethyl)naphthalene-1,4-dione?
The canonical SMILES for 2-methyl-3-(pyridin-3-ylmethyl)naphthalene-1,4-dione is CC1=C(Cc2cccnc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-methyl-3-(pyridin-3-ylmethyl)naphthalene-1,4-dione?
The InChIKey is WLIXDRCIBTVQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2/c1-11-15(9-12-5-4-8-18-10-12)17(20)14-7-3-2-6-13(14)16(11)19/h2-8,10H,9H2,1H3.
What are the key properties of 2-methyl-3-(pyridin-3-ylmethyl)naphthalene-1,4-dione?
2-methyl-3-(pyridin-3-ylmethyl)naphthalene-1,4-dione has a molecular weight of 263.30 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(pyridin-3-ylmethyl)naphthalene-1,4-dione is sourced from PubChem (CID 14277789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).