2-(2H-benzotriazol-5-yliminomethyl)-3-nitrophenol

C13H9N5O3 — CID 135580702

IUPAC2-(2H-benzotriazol-5-yliminomethyl)-3-nitrophenol
SMILESO=[N+]([O-])c1cccc(O)c1/C=N/c1ccc2n[nH]nc2c1
InChIInChI=1S/C13H9N5O3/c19-13-3-1-2-12(18(20)21)9(13)7-14-8-4-5-10-11(6-8)16-17-15-10/h1-7,19H,(H,15,16,17)/b14-7+
InChIKeyTUROVQNORLWGEH-VGOFMYFVSA-N
MW283.25 g/mol
LogP2.32
Rot. Bonds3

About 2-(2H-benzotriazol-5-yliminomethyl)-3-nitrophenol

2-(2H-benzotriazol-5-yliminomethyl)-3-nitrophenol (PubChem CID 135580702) has the molecular formula C13H9N5O3 and a molecular weight of 283.25 g/mol. Its IUPAC name is 2-(2H-benzotriazol-5-yliminomethyl)-3-nitrophenol.

Molecular Properties

Compound Name2-(2H-benzotriazol-5-yliminomethyl)-3-nitrophenol
PubChem CID135580702
Molecular FormulaC13H9N5O3
Molecular Weight283.25 g/mol
Exact Mass283.07
IUPAC Name2-(2H-benzotriazol-5-yliminomethyl)-3-nitrophenol
SMILESO=[N+]([O-])c1cccc(O)c1/C=N/c1ccc2n[nH]nc2c1
InChIInChI=1S/C13H9N5O3/c19-13-3-1-2-12(18(20)21)9(13)7-14-8-4-5-10-11(6-8)16-17-15-10/h1-7,19H,(H,15,16,17)/b14-7+
InChIKeyTUROVQNORLWGEH-VGOFMYFVSA-N
XLogP2.32
TPSA117.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(Salicylideneamino)-1H-benzotriazole
CID 548523
6-[(3-Allylsalicylidene)amino]-1H-benzotriazole
CID 624125
4-(2H-benzotriazol-5-yliminomethyl)benzene-1,3-diol
CID 135978914
2-(2H-benzotriazol-5-yliminomethyl)-4-methylphenol
CID 135988523
4-methyl-6-nitro-2H-benzotriazol-5-ol
CID 136349576
6-nitro-4-phenyl-2H-benzotriazol-5-ol
CID 136416789
CID 136613728
CID 136613728
CID 136620755
CID 136620755
4-nitro-2-{[(2-phenyl-2H-1,2,3-benzotriazol-5-yl)imino]methyl}phenol
CID 1204423
2-((1E)-2-benzo[2,3-c]1,2,5-thiadiazol-4-yl-2-azavinyl)-4-nitrophenol
CID 4101342
4-Nitro-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenolate
CID 7452083
2-{[(2-phenyl-2H-1,2,3-benzotriazol-5-yl)imino]methyl}phenol
CID 135719504

Frequently Asked Questions

What is the IUPAC name of 2-(2H-benzotriazol-5-yliminomethyl)-3-nitrophenol?
The IUPAC name of 2-(2H-benzotriazol-5-yliminomethyl)-3-nitrophenol (CID 135580702) is 2-(2H-benzotriazol-5-yliminomethyl)-3-nitrophenol.
What is the SMILES notation for 2-(2H-benzotriazol-5-yliminomethyl)-3-nitrophenol?
The canonical SMILES for 2-(2H-benzotriazol-5-yliminomethyl)-3-nitrophenol is O=[N+]([O-])c1cccc(O)c1/C=N/c1ccc2n[nH]nc2c1.
What is the InChIKey of 2-(2H-benzotriazol-5-yliminomethyl)-3-nitrophenol?
The InChIKey is TUROVQNORLWGEH-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H9N5O3/c19-13-3-1-2-12(18(20)21)9(13)7-14-8-4-5-10-11(6-8)16-17-15-10/h1-7,19H,(H,15,16,17)/b14-7+.
What are the key properties of 2-(2H-benzotriazol-5-yliminomethyl)-3-nitrophenol?
2-(2H-benzotriazol-5-yliminomethyl)-3-nitrophenol has a molecular weight of 283.25 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-benzotriazol-5-yliminomethyl)-3-nitrophenol is sourced from PubChem (CID 135580702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).