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

C22H14N4O3 — CID 1046213

IUPAC2-(benzotriazol-1-yl)-3-(4-hydroxyanilino)naphthalene-1,4-dione
SMILESO=C1C(Nc2ccc(O)cc2)=C(n2nnc3ccccc32)C(=O)c2ccccc21
InChIInChI=1S/C22H14N4O3/c27-14-11-9-13(10-12-14)23-19-20(26-18-8-4-3-7-17(18)24-25-26)22(29)16-6-2-1-5-15(16)21(19)28/h1-12,23,27H
InChIKeyWEEKBLWLSZJPQL-UHFFFAOYSA-N
MW382.38 g/mol
LogP3.50
Rot. Bonds3

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

2-(benzotriazol-1-yl)-3-(4-hydroxyanilino)naphthalene-1,4-dione (PubChem CID 1046213) has the molecular formula C22H14N4O3 and a molecular weight of 382.38 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-3-(4-hydroxyanilino)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-3-(4-hydroxyanilino)naphthalene-1,4-dione
PubChem CID1046213
Molecular FormulaC22H14N4O3
Molecular Weight382.38 g/mol
Exact Mass382.11
IUPAC Name2-(benzotriazol-1-yl)-3-(4-hydroxyanilino)naphthalene-1,4-dione
SMILESO=C1C(Nc2ccc(O)cc2)=C(n2nnc3ccccc32)C(=O)c2ccccc21
InChIInChI=1S/C22H14N4O3/c27-14-11-9-13(10-12-14)23-19-20(26-18-8-4-3-7-17(18)24-25-26)22(29)16-6-2-1-5-15(16)21(19)28/h1-12,23,27H
InChIKeyWEEKBLWLSZJPQL-UHFFFAOYSA-N
XLogP3.50
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

3-[[3-(Benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid
CID 1045968
4-[[3-(Benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoic acid
CID 1397082
2-(1H-benzotriazol-1-yl)-3-(phenylamino)naphthalene-1,4-dione
CID 1045967
2-(1H-benzotriazol-1-yl)-3-[(4-methoxyphenyl)amino]naphthalene-1,4-dione
CID 1205220
2-(1H-benzo[d][1,2,3]triazol-1-yl)-3-((3-hydroxyphenyl)amino)naphthalene-1,4-dione
CID 1932302
2-(1H-benzo[d][1,2,3]triazol-1-yl)-3-((2-methoxyphenyl)amino)naphthalene-1,4-dione
CID 1931200
2-(1H-benzo[d][1,2,3]triazol-1-yl)-3-((3-methoxyphenyl)amino)naphthalene-1,4-dione
CID 1931797
(E)-3-[4-(benzotriazol-1-yl)phenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 139217770
2-(1H-benzotriazol-1-yl)-3-hydroxynaphthalene-1,4-dione
CID 3505824
4-{[3-(1H-benzotriazol-1-yl)-1,4-dioxo-1,4-dihydronaphthalen-2-yl]amino}phenyl 4-fluorobenzoate
CID 1889773
2-((3-(1H-benzo[d][1,2,3]triazol-1-yl)-1,4-dioxo-1,4-dihydronaphthalen-2-yl)amino)benzoic acid
CID 7125124
4-{[3-(1H-benzotriazol-1-yl)-1,4-dioxo-1,4-dihydronaphthalen-2-yl]amino}phenyl benzenesulfonate
CID 1962402

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-3-(4-hydroxyanilino)naphthalene-1,4-dione?
The IUPAC name of 2-(benzotriazol-1-yl)-3-(4-hydroxyanilino)naphthalene-1,4-dione (CID 1046213) is 2-(benzotriazol-1-yl)-3-(4-hydroxyanilino)naphthalene-1,4-dione.
What is the SMILES notation for 2-(benzotriazol-1-yl)-3-(4-hydroxyanilino)naphthalene-1,4-dione?
The canonical SMILES for 2-(benzotriazol-1-yl)-3-(4-hydroxyanilino)naphthalene-1,4-dione is O=C1C(Nc2ccc(O)cc2)=C(n2nnc3ccccc32)C(=O)c2ccccc21.
What is the InChIKey of 2-(benzotriazol-1-yl)-3-(4-hydroxyanilino)naphthalene-1,4-dione?
The InChIKey is WEEKBLWLSZJPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4O3/c27-14-11-9-13(10-12-14)23-19-20(26-18-8-4-3-7-17(18)24-25-26)22(29)16-6-2-1-5-15(16)21(19)28/h1-12,23,27H.
What are the key properties of 2-(benzotriazol-1-yl)-3-(4-hydroxyanilino)naphthalene-1,4-dione?
2-(benzotriazol-1-yl)-3-(4-hydroxyanilino)naphthalene-1,4-dione has a molecular weight of 382.38 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-3-(4-hydroxyanilino)naphthalene-1,4-dione is sourced from PubChem (CID 1046213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).