2-(3-methylanilino)naphthalene-1,4-dione

C17H13NO2 — CID 10515679

IUPAC2-(3-methylanilino)naphthalene-1,4-dione
SMILESCc1cccc(NC2=CC(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C17H13NO2/c1-11-5-4-6-12(9-11)18-15-10-16(19)13-7-2-3-8-14(13)17(15)20/h2-10,18H,1H3
InChIKeyIEBJVWLLOHMVIW-UHFFFAOYSA-N
MW263.30 g/mol
LogP3.37
Rot. Bonds2

About 2-(3-methylanilino)naphthalene-1,4-dione

2-(3-methylanilino)naphthalene-1,4-dione (PubChem CID 10515679) has the molecular formula C17H13NO2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-(3-methylanilino)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(3-methylanilino)naphthalene-1,4-dione
PubChem CID10515679
Molecular FormulaC17H13NO2
Molecular Weight263.30 g/mol
Exact Mass263.09
IUPAC Name2-(3-methylanilino)naphthalene-1,4-dione
SMILESCc1cccc(NC2=CC(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C17H13NO2/c1-11-5-4-6-12(9-11)18-15-10-16(19)13-7-2-3-8-14(13)17(15)20/h2-10,18H,1H3
InChIKeyIEBJVWLLOHMVIW-UHFFFAOYSA-N
XLogP3.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-anilinoanilino)naphthalene-1,4-dione
CID 35206766
3-[(1,4-dioxonaphthalen-2-yl)amino]benzonitrile
CID 10564229
(NE)-4-fluoro-N-[3-(3-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 22524938
2-(4-methylsulfanylanilino)naphthalene-1,4-dione
CID 138969808
4-[3-[(1,4-dioxonaphthalen-2-yl)amino]phenyl]-2-methyl-3,5-dinitrobenzamide
CID 175916631
2-(3-methylanilino)-5-phenylsulfanylcyclohexa-2,5-diene-1,4-dione
CID 102437151
[4-[(1,4-dioxonaphthalen-2-yl)amino]phenyl] acetate
CID 10518794
2-(3-methylanilino)-3-(2-methylprop-1-enyl)naphthalene-1,4-dione
CID 45257822
2-(3-methylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione
CID 19209254
2-anilino-8-hydroxynaphthalene-1,4-dione
CID 73355164
2-[4-(trifluoromethoxy)anilino]naphthalene-1,4-dione
CID 118948623
N-(3,5-dimethylphenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide
CID 175111130

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylanilino)naphthalene-1,4-dione?
The IUPAC name of 2-(3-methylanilino)naphthalene-1,4-dione (CID 10515679) is 2-(3-methylanilino)naphthalene-1,4-dione.
What is the SMILES notation for 2-(3-methylanilino)naphthalene-1,4-dione?
The canonical SMILES for 2-(3-methylanilino)naphthalene-1,4-dione is Cc1cccc(NC2=CC(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-(3-methylanilino)naphthalene-1,4-dione?
The InChIKey is IEBJVWLLOHMVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2/c1-11-5-4-6-12(9-11)18-15-10-16(19)13-7-2-3-8-14(13)17(15)20/h2-10,18H,1H3.
What are the key properties of 2-(3-methylanilino)naphthalene-1,4-dione?
2-(3-methylanilino)naphthalene-1,4-dione has a molecular weight of 263.30 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylanilino)naphthalene-1,4-dione is sourced from PubChem (CID 10515679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).