3-(2,6-dimethylanilino)-4-hydroxynaphthalene-1,2-dione

C18H15NO3 — CID 71812412

IUPAC3-(2,6-dimethylanilino)-4-hydroxynaphthalene-1,2-dione
SMILESCc1cccc(C)c1NC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C18H15NO3/c1-10-6-5-7-11(2)14(10)19-15-16(20)12-8-3-4-9-13(12)17(21)18(15)22/h3-9,19-20H,1-2H3
InChIKeyQTGWXCPPROFPKM-UHFFFAOYSA-N
MW293.32 g/mol
LogP3.41
Rot. Bonds2

About 3-(2,6-dimethylanilino)-4-hydroxynaphthalene-1,2-dione

3-(2,6-dimethylanilino)-4-hydroxynaphthalene-1,2-dione (PubChem CID 71812412) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-(2,6-dimethylanilino)-4-hydroxynaphthalene-1,2-dione.

Molecular Properties

Compound Name3-(2,6-dimethylanilino)-4-hydroxynaphthalene-1,2-dione
PubChem CID71812412
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name3-(2,6-dimethylanilino)-4-hydroxynaphthalene-1,2-dione
SMILESCc1cccc(C)c1NC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C18H15NO3/c1-10-6-5-7-11(2)14(10)19-15-16(20)12-8-3-4-9-13(12)17(21)18(15)22/h3-9,19-20H,1-2H3
InChIKeyQTGWXCPPROFPKM-UHFFFAOYSA-N
XLogP3.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylanilino)-4-hydroxynaphthalene-1,2-dione?
The IUPAC name of 3-(2,6-dimethylanilino)-4-hydroxynaphthalene-1,2-dione (CID 71812412) is 3-(2,6-dimethylanilino)-4-hydroxynaphthalene-1,2-dione.
What is the SMILES notation for 3-(2,6-dimethylanilino)-4-hydroxynaphthalene-1,2-dione?
The canonical SMILES for 3-(2,6-dimethylanilino)-4-hydroxynaphthalene-1,2-dione is Cc1cccc(C)c1NC1=C(O)c2ccccc2C(=O)C1=O.
What is the InChIKey of 3-(2,6-dimethylanilino)-4-hydroxynaphthalene-1,2-dione?
The InChIKey is QTGWXCPPROFPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3/c1-10-6-5-7-11(2)14(10)19-15-16(20)12-8-3-4-9-13(12)17(21)18(15)22/h3-9,19-20H,1-2H3.
What are the key properties of 3-(2,6-dimethylanilino)-4-hydroxynaphthalene-1,2-dione?
3-(2,6-dimethylanilino)-4-hydroxynaphthalene-1,2-dione has a molecular weight of 293.32 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylanilino)-4-hydroxynaphthalene-1,2-dione is sourced from PubChem (CID 71812412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).