4-(4-ethylanilino)naphthalene-1,2-dione

C18H15NO2 — CID 3633677

IUPAC4-(4-ethylanilino)naphthalene-1,2-dione
SMILESCCc1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1
InChIInChI=1S/C18H15NO2/c1-2-12-7-9-13(10-8-12)19-16-11-17(20)18(21)15-6-4-3-5-14(15)16/h3-11,19H,2H2,1H3
InChIKeyWUUDVRRYARVIBD-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.47
Rot. Bonds3

About 4-(4-ethylanilino)naphthalene-1,2-dione

4-(4-ethylanilino)naphthalene-1,2-dione (PubChem CID 3633677) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-(4-ethylanilino)naphthalene-1,2-dione.

Molecular Properties

Compound Name4-(4-ethylanilino)naphthalene-1,2-dione
PubChem CID3633677
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Name4-(4-ethylanilino)naphthalene-1,2-dione
SMILESCCc1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1
InChIInChI=1S/C18H15NO2/c1-2-12-7-9-13(10-8-12)19-16-11-17(20)18(21)15-6-4-3-5-14(15)16/h3-11,19H,2H2,1H3
InChIKeyWUUDVRRYARVIBD-UHFFFAOYSA-N
XLogP3.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.47
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylanilino)naphthalene-1,2-dione?
The IUPAC name of 4-(4-ethylanilino)naphthalene-1,2-dione (CID 3633677) is 4-(4-ethylanilino)naphthalene-1,2-dione.
What is the SMILES notation for 4-(4-ethylanilino)naphthalene-1,2-dione?
The canonical SMILES for 4-(4-ethylanilino)naphthalene-1,2-dione is CCc1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1.
What is the InChIKey of 4-(4-ethylanilino)naphthalene-1,2-dione?
The InChIKey is WUUDVRRYARVIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2/c1-2-12-7-9-13(10-8-12)19-16-11-17(20)18(21)15-6-4-3-5-14(15)16/h3-11,19H,2H2,1H3.
What are the key properties of 4-(4-ethylanilino)naphthalene-1,2-dione?
4-(4-ethylanilino)naphthalene-1,2-dione has a molecular weight of 277.32 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylanilino)naphthalene-1,2-dione is sourced from PubChem (CID 3633677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).