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

C17H13NO3 — CID 14924922

IUPAC2-(2-methoxyanilino)naphthalene-1,4-dione
SMILESCOc1ccccc1NC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C17H13NO3/c1-21-16-9-5-4-8-13(16)18-14-10-15(19)11-6-2-3-7-12(11)17(14)20/h2-10,18H,1H3
InChIKeyVDQWILGPYMYQDK-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.07
Rot. Bonds3

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

2-(2-methoxyanilino)naphthalene-1,4-dione (PubChem CID 14924922) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-(2-methoxyanilino)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(2-methoxyanilino)naphthalene-1,4-dione
PubChem CID14924922
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Name2-(2-methoxyanilino)naphthalene-1,4-dione
SMILESCOc1ccccc1NC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C17H13NO3/c1-21-16-9-5-4-8-13(16)18-14-10-15(19)11-6-2-3-7-12(11)17(14)20/h2-10,18H,1H3
InChIKeyVDQWILGPYMYQDK-UHFFFAOYSA-N
XLogP3.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.07
H-Bond Donors ≤ 51
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-(2-methoxyanilino)naphthalene-1,4-dione?
The IUPAC name of 2-(2-methoxyanilino)naphthalene-1,4-dione (CID 14924922) is 2-(2-methoxyanilino)naphthalene-1,4-dione.
What is the SMILES notation for 2-(2-methoxyanilino)naphthalene-1,4-dione?
The canonical SMILES for 2-(2-methoxyanilino)naphthalene-1,4-dione is COc1ccccc1NC1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(2-methoxyanilino)naphthalene-1,4-dione?
The InChIKey is VDQWILGPYMYQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3/c1-21-16-9-5-4-8-13(16)18-14-10-15(19)11-6-2-3-7-12(11)17(14)20/h2-10,18H,1H3.
What are the key properties of 2-(2-methoxyanilino)naphthalene-1,4-dione?
2-(2-methoxyanilino)naphthalene-1,4-dione has a molecular weight of 279.30 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyanilino)naphthalene-1,4-dione is sourced from PubChem (CID 14924922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).