2-anilino-3-(benzotriazol-1-yl)naphthalene-1,4-dione

C22H14N4O2 — CID 1045967

IUPAC2-anilino-3-(benzotriazol-1-yl)naphthalene-1,4-dione
SMILESO=C1C(Nc2ccccc2)=C(n2nnc3ccccc32)C(=O)c2ccccc21
InChIInChI=1S/C22H14N4O2/c27-21-15-10-4-5-11-16(15)22(28)20(19(21)23-14-8-2-1-3-9-14)26-18-13-7-6-12-17(18)24-25-26/h1-13,23H
InChIKeyFTQMFDAFXFUHJY-UHFFFAOYSA-N
MW366.38 g/mol
LogP3.79
Rot. Bonds3

About 2-anilino-3-(benzotriazol-1-yl)naphthalene-1,4-dione

2-anilino-3-(benzotriazol-1-yl)naphthalene-1,4-dione (PubChem CID 1045967) has the molecular formula C22H14N4O2 and a molecular weight of 366.38 g/mol. Its IUPAC name is 2-anilino-3-(benzotriazol-1-yl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-anilino-3-(benzotriazol-1-yl)naphthalene-1,4-dione
PubChem CID1045967
Molecular FormulaC22H14N4O2
Molecular Weight366.38 g/mol
Exact Mass366.11
IUPAC Name2-anilino-3-(benzotriazol-1-yl)naphthalene-1,4-dione
SMILESO=C1C(Nc2ccccc2)=C(n2nnc3ccccc32)C(=O)c2ccccc21
InChIInChI=1S/C22H14N4O2/c27-21-15-10-4-5-11-16(15)22(28)20(19(21)23-14-8-2-1-3-9-14)26-18-13-7-6-12-17(18)24-25-26/h1-13,23H
InChIKeyFTQMFDAFXFUHJY-UHFFFAOYSA-N
XLogP3.79
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-anilino-3-(benzotriazol-1-yl)naphthalene-1,4-dione?
The IUPAC name of 2-anilino-3-(benzotriazol-1-yl)naphthalene-1,4-dione (CID 1045967) is 2-anilino-3-(benzotriazol-1-yl)naphthalene-1,4-dione.
What is the SMILES notation for 2-anilino-3-(benzotriazol-1-yl)naphthalene-1,4-dione?
The canonical SMILES for 2-anilino-3-(benzotriazol-1-yl)naphthalene-1,4-dione is O=C1C(Nc2ccccc2)=C(n2nnc3ccccc32)C(=O)c2ccccc21.
What is the InChIKey of 2-anilino-3-(benzotriazol-1-yl)naphthalene-1,4-dione?
The InChIKey is FTQMFDAFXFUHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4O2/c27-21-15-10-4-5-11-16(15)22(28)20(19(21)23-14-8-2-1-3-9-14)26-18-13-7-6-12-17(18)24-25-26/h1-13,23H.
What are the key properties of 2-anilino-3-(benzotriazol-1-yl)naphthalene-1,4-dione?
2-anilino-3-(benzotriazol-1-yl)naphthalene-1,4-dione has a molecular weight of 366.38 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-3-(benzotriazol-1-yl)naphthalene-1,4-dione is sourced from PubChem (CID 1045967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).