2-amino-3-(3,5-dimethylanilino)naphthalene-1,4-dione

C18H16N2O2 — CID 24761574

IUPAC2-amino-3-(3,5-dimethylanilino)naphthalene-1,4-dione
SMILESCc1cc(C)cc(NC2=C(N)C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H16N2O2/c1-10-7-11(2)9-12(8-10)20-16-15(19)17(21)13-5-3-4-6-14(13)18(16)22/h3-9,20H,19H2,1-2H3
InChIKeyUECMZHMZCBWVGW-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.96
Rot. Bonds2

About 2-amino-3-(3,5-dimethylanilino)naphthalene-1,4-dione

2-amino-3-(3,5-dimethylanilino)naphthalene-1,4-dione (PubChem CID 24761574) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-amino-3-(3,5-dimethylanilino)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-amino-3-(3,5-dimethylanilino)naphthalene-1,4-dione
PubChem CID24761574
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name2-amino-3-(3,5-dimethylanilino)naphthalene-1,4-dione
SMILESCc1cc(C)cc(NC2=C(N)C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H16N2O2/c1-10-7-11(2)9-12(8-10)20-16-15(19)17(21)13-5-3-4-6-14(13)18(16)22/h3-9,20H,19H2,1-2H3
InChIKeyUECMZHMZCBWVGW-UHFFFAOYSA-N
XLogP2.96
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-amino-3-(3,5-dimethylanilino)naphthalene-1,4-dione?
The IUPAC name of 2-amino-3-(3,5-dimethylanilino)naphthalene-1,4-dione (CID 24761574) is 2-amino-3-(3,5-dimethylanilino)naphthalene-1,4-dione.
What is the SMILES notation for 2-amino-3-(3,5-dimethylanilino)naphthalene-1,4-dione?
The canonical SMILES for 2-amino-3-(3,5-dimethylanilino)naphthalene-1,4-dione is Cc1cc(C)cc(NC2=C(N)C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-amino-3-(3,5-dimethylanilino)naphthalene-1,4-dione?
The InChIKey is UECMZHMZCBWVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-10-7-11(2)9-12(8-10)20-16-15(19)17(21)13-5-3-4-6-14(13)18(16)22/h3-9,20H,19H2,1-2H3.
What are the key properties of 2-amino-3-(3,5-dimethylanilino)naphthalene-1,4-dione?
2-amino-3-(3,5-dimethylanilino)naphthalene-1,4-dione has a molecular weight of 292.34 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3,5-dimethylanilino)naphthalene-1,4-dione is sourced from PubChem (CID 24761574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).