2-(benzotriazol-1-yl)-6-nitrophenol

C12H8N4O3 — CID 67584054

IUPAC2-(benzotriazol-1-yl)-6-nitrophenol
SMILESO=[N+]([O-])c1cccc(-n2nnc3ccccc32)c1O
InChIInChI=1S/C12H8N4O3/c17-12-10(6-3-7-11(12)16(18)19)15-9-5-2-1-4-8(9)13-14-15/h1-7,17H
InChIKeyWXKCMBQPHBWFEN-UHFFFAOYSA-N
MW256.22 g/mol
LogP2.03
Rot. Bonds2

About 2-(benzotriazol-1-yl)-6-nitrophenol

2-(benzotriazol-1-yl)-6-nitrophenol (PubChem CID 67584054) has the molecular formula C12H8N4O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-6-nitrophenol.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-6-nitrophenol
PubChem CID67584054
Molecular FormulaC12H8N4O3
Molecular Weight256.22 g/mol
Exact Mass256.06
IUPAC Name2-(benzotriazol-1-yl)-6-nitrophenol
SMILESO=[N+]([O-])c1cccc(-n2nnc3ccccc32)c1O
InChIInChI=1S/C12H8N4O3/c17-12-10(6-3-7-11(12)16(18)19)15-9-5-2-1-4-8(9)13-14-15/h1-7,17H
InChIKeyWXKCMBQPHBWFEN-UHFFFAOYSA-N
XLogP2.03
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(benzotriazol-1-yl)-3-nitrobenzoate
CID 37158614
6-(benzotriazol-1-yl)-5-nitropyridin-2-amine
CID 80853759
2-(benzotriazol-1-yl)-5-nitroaniline
CID 55080350
1-(2-chloro-4-nitrophenyl)benzotriazole
CID 9212209
1-(5-bromo-3-nitro-2-pyridinyl)benzotriazole
CID 61374153
4-(benzotriazol-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide
CID 9212263
1-[(2-nitrophenyl)methyl]benzotriazole
CID 5132851
1-(2-methyl-5-nitro-1H-imidazol-4-yl)benzotriazole
CID 15503443
4-(benzotriazol-1-yl)benzene-1,3-diol
CID 19816499
2-(benzotriazole-1-carbonyl)-3-nitrobenzoic acid
CID 4014601
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]benzotriazole
CID 9212250
[2-(benzotriazol-1-yl)-6-fluorophenyl]methanol
CID 114065329

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-6-nitrophenol?
The IUPAC name of 2-(benzotriazol-1-yl)-6-nitrophenol (CID 67584054) is 2-(benzotriazol-1-yl)-6-nitrophenol.
What is the SMILES notation for 2-(benzotriazol-1-yl)-6-nitrophenol?
The canonical SMILES for 2-(benzotriazol-1-yl)-6-nitrophenol is O=[N+]([O-])c1cccc(-n2nnc3ccccc32)c1O.
What is the InChIKey of 2-(benzotriazol-1-yl)-6-nitrophenol?
The InChIKey is WXKCMBQPHBWFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O3/c17-12-10(6-3-7-11(12)16(18)19)15-9-5-2-1-4-8(9)13-14-15/h1-7,17H.
What are the key properties of 2-(benzotriazol-1-yl)-6-nitrophenol?
2-(benzotriazol-1-yl)-6-nitrophenol has a molecular weight of 256.22 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-6-nitrophenol is sourced from PubChem (CID 67584054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).