benzene-1,4-diol;2H-benzotriazole

C12H11N3O2 — CID 160549478

IUPACbenzene-1,4-diol;2H-benzotriazole
SMILESOc1ccc(O)cc1.c1ccc2n[nH]nc2c1
InChIInChI=1S/C6H5N3.C6H6O2/c1-2-4-6-5(3-1)7-9-8-6;7-5-1-2-6(8)4-3-5/h1-4H,(H,7,8,9);1-4,7-8H
InChIKeyQXWGEDMTICUBQL-UHFFFAOYSA-N
MW229.24 g/mol
LogP2.06
Rot. Bonds

About benzene-1,4-diol;2H-benzotriazole

benzene-1,4-diol;2H-benzotriazole (PubChem CID 160549478) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is benzene-1,4-diol;2H-benzotriazole.

Molecular Properties

Compound Namebenzene-1,4-diol;2H-benzotriazole
PubChem CID160549478
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Namebenzene-1,4-diol;2H-benzotriazole
SMILESOc1ccc(O)cc1.c1ccc2n[nH]nc2c1
InChIInChI=1S/C6H5N3.C6H6O2/c1-2-4-6-5(3-1)7-9-8-6;7-5-1-2-6(8)4-3-5/h1-4H,(H,7,8,9);1-4,7-8H
InChIKeyQXWGEDMTICUBQL-UHFFFAOYSA-N
XLogP2.06
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2H-benzotriazole;dihydrofluoride
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2H-benzotriazole;praseodymium
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2H-benzotriazole;hydrate
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2H-benzotriazole;iron
CID 67992309
2H-cyclodeca[d]triazole
CID 135280907
azane;2H-benzotriazole;phosphorous acid
CID 175269675
2H-benzotriazole;1,1'-biphenyl
CID 161096180
2H-benzotriazole;phenol;prop-2-enylbenzene
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CID 174734278
CID 174734278
2H-benzotriazole;formaldehyde;phosphoric acid
CID 172709237
2H-benzotriazole;butanedioic acid
CID 160818009
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CID 175527851

Frequently Asked Questions

What is the IUPAC name of benzene-1,4-diol;2H-benzotriazole?
The IUPAC name of benzene-1,4-diol;2H-benzotriazole (CID 160549478) is benzene-1,4-diol;2H-benzotriazole.
What is the SMILES notation for benzene-1,4-diol;2H-benzotriazole?
The canonical SMILES for benzene-1,4-diol;2H-benzotriazole is Oc1ccc(O)cc1.c1ccc2n[nH]nc2c1.
What is the InChIKey of benzene-1,4-diol;2H-benzotriazole?
The InChIKey is QXWGEDMTICUBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3.C6H6O2/c1-2-4-6-5(3-1)7-9-8-6;7-5-1-2-6(8)4-3-5/h1-4H,(H,7,8,9);1-4,7-8H.
What are the key properties of benzene-1,4-diol;2H-benzotriazole?
benzene-1,4-diol;2H-benzotriazole has a molecular weight of 229.24 g/mol, XLogP of 2.06, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,4-diol;2H-benzotriazole is sourced from PubChem (CID 160549478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).