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

C16H11NO2 — CID 141348800

IUPAC3-(pyridin-2-ylmethyl)naphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C=C1Cc1ccccn1
InChIInChI=1S/C16H11NO2/c18-15-12(10-13-6-3-4-8-17-13)9-11-5-1-2-7-14(11)16(15)19/h1-9H,10H2
InChIKeyHSIJEZLLGAYISJ-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.47
Rot. Bonds2

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

3-(pyridin-2-ylmethyl)naphthalene-1,2-dione (PubChem CID 141348800) has the molecular formula C16H11NO2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-(pyridin-2-ylmethyl)naphthalene-1,2-dione.

Molecular Properties

Compound Name3-(pyridin-2-ylmethyl)naphthalene-1,2-dione
PubChem CID141348800
Molecular FormulaC16H11NO2
Molecular Weight249.27 g/mol
Exact Mass249.08
IUPAC Name3-(pyridin-2-ylmethyl)naphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C=C1Cc1ccccn1
InChIInChI=1S/C16H11NO2/c18-15-12(10-13-6-3-4-8-17-13)9-11-5-1-2-7-14(11)16(15)19/h1-9H,10H2
InChIKeyHSIJEZLLGAYISJ-UHFFFAOYSA-N
XLogP2.47
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(pyridin-2-ylmethyl)naphthalene-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-prop-2-enylnaphthalene-1,2-dione
CID 11252602
2-[[3,5-bis(pyridin-2-ylmethyl)phenyl]methyl]pyridine
CID 102075718
pyridin-2-ylmethanesulfonyl chloride
CID 3707521
lithium pyridin-2-ylmethanethiolate
CID 20660763
2-[(2,3-dimethyl-3H-inden-1-yl)methyl]pyridine
CID 143663893
2-[(4-naphthalen-1-ylnaphthalen-1-yl)methyl]pyridine
CID 58939537
3-(2-pyridin-2-ylethoxy)propanal
CID 63039480
acetylene;2-ethylpyridine
CID 145358493
2-(difluoromethylsulfonylmethyl)pyridine
CID 66972194
5-methyl-3-(pyridin-2-ylmethyl)cyclohex-2-en-1-one
CID 130595767
2-[2-(2-pyridin-2-ylethyl)phenyl]isoindole-1,3-dione
CID 168516332
2-chloro-3-(2-pyridin-2-ylethylamino)naphthalene-1,4-dione
CID 142721290

Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-2-ylmethyl)naphthalene-1,2-dione?
The IUPAC name of 3-(pyridin-2-ylmethyl)naphthalene-1,2-dione (CID 141348800) is 3-(pyridin-2-ylmethyl)naphthalene-1,2-dione.
What is the SMILES notation for 3-(pyridin-2-ylmethyl)naphthalene-1,2-dione?
The canonical SMILES for 3-(pyridin-2-ylmethyl)naphthalene-1,2-dione is O=C1C(=O)c2ccccc2C=C1Cc1ccccn1.
What is the InChIKey of 3-(pyridin-2-ylmethyl)naphthalene-1,2-dione?
The InChIKey is HSIJEZLLGAYISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO2/c18-15-12(10-13-6-3-4-8-17-13)9-11-5-1-2-7-14(11)16(15)19/h1-9H,10H2.
What are the key properties of 3-(pyridin-2-ylmethyl)naphthalene-1,2-dione?
3-(pyridin-2-ylmethyl)naphthalene-1,2-dione has a molecular weight of 249.27 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-2-ylmethyl)naphthalene-1,2-dione is sourced from PubChem (CID 141348800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).