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

C22H16N2O2 — CID 35206766

IUPAC2-(3-anilinoanilino)naphthalene-1,4-dione
SMILESO=C1C=C(Nc2cccc(Nc3ccccc3)c2)C(=O)c2ccccc21
InChIInChI=1S/C22H16N2O2/c25-21-14-20(22(26)19-12-5-4-11-18(19)21)24-17-10-6-9-16(13-17)23-15-7-2-1-3-8-15/h1-14,23-24H
InChIKeyMWUAHXGLWVOAJM-UHFFFAOYSA-N
MW340.38 g/mol
LogP4.81
Rot. Bonds4

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

2-(3-anilinoanilino)naphthalene-1,4-dione (PubChem CID 35206766) has the molecular formula C22H16N2O2 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-(3-anilinoanilino)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(3-anilinoanilino)naphthalene-1,4-dione
PubChem CID35206766
Molecular FormulaC22H16N2O2
Molecular Weight340.38 g/mol
Exact Mass340.12
IUPAC Name2-(3-anilinoanilino)naphthalene-1,4-dione
SMILESO=C1C=C(Nc2cccc(Nc3ccccc3)c2)C(=O)c2ccccc21
InChIInChI=1S/C22H16N2O2/c25-21-14-20(22(26)19-12-5-4-11-18(19)21)24-17-10-6-9-16(13-17)23-15-7-2-1-3-8-15/h1-14,23-24H
InChIKeyMWUAHXGLWVOAJM-UHFFFAOYSA-N
XLogP4.81
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 54.81
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-(3-anilinoanilino)naphthalene-1,4-dione?
The IUPAC name of 2-(3-anilinoanilino)naphthalene-1,4-dione (CID 35206766) is 2-(3-anilinoanilino)naphthalene-1,4-dione.
What is the SMILES notation for 2-(3-anilinoanilino)naphthalene-1,4-dione?
The canonical SMILES for 2-(3-anilinoanilino)naphthalene-1,4-dione is O=C1C=C(Nc2cccc(Nc3ccccc3)c2)C(=O)c2ccccc21.
What is the InChIKey of 2-(3-anilinoanilino)naphthalene-1,4-dione?
The InChIKey is MWUAHXGLWVOAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O2/c25-21-14-20(22(26)19-12-5-4-11-18(19)21)24-17-10-6-9-16(13-17)23-15-7-2-1-3-8-15/h1-14,23-24H.
What are the key properties of 2-(3-anilinoanilino)naphthalene-1,4-dione?
2-(3-anilinoanilino)naphthalene-1,4-dione has a molecular weight of 340.38 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-anilinoanilino)naphthalene-1,4-dione is sourced from PubChem (CID 35206766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).