phenyl 2H-benzotriazole-5-carboxylate

C13H9N3O2 — CID 6401439

IUPACphenyl 2H-benzotriazole-5-carboxylate
SMILESO=C(Oc1ccccc1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C13H9N3O2/c17-13(18-10-4-2-1-3-5-10)9-6-7-11-12(8-9)15-16-14-11/h1-8H,(H,14,15,16)
InChIKeyAZBGAMJVNYEBLF-UHFFFAOYSA-N
MW239.23 g/mol
LogP2.18
Rot. Bonds2

About phenyl 2H-benzotriazole-5-carboxylate

phenyl 2H-benzotriazole-5-carboxylate (PubChem CID 6401439) has the molecular formula C13H9N3O2 and a molecular weight of 239.23 g/mol. Its IUPAC name is phenyl 2H-benzotriazole-5-carboxylate.

Molecular Properties

Compound Namephenyl 2H-benzotriazole-5-carboxylate
PubChem CID6401439
Molecular FormulaC13H9N3O2
Molecular Weight239.23 g/mol
Exact Mass239.07
IUPAC Namephenyl 2H-benzotriazole-5-carboxylate
SMILESO=C(Oc1ccccc1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C13H9N3O2/c17-13(18-10-4-2-1-3-5-10)9-6-7-11-12(8-9)15-16-14-11/h1-8H,(H,14,15,16)
InChIKeyAZBGAMJVNYEBLF-UHFFFAOYSA-N
XLogP2.18
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1H-1,2,3-benzotriazole-5-carboxylate
CID 6409672
4-Methoxyphenyl 2,1,3-benzothiadiazole-5-carboxylate
CID 753016
Benzo[1,2,5]thiadiazole-5-carboxylic acid 2-methoxy-phenyl ester
CID 753020
4-Tert-butylphenyl 2,1,3-benzothiadiazole-5-carboxylate
CID 2874732
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxobut-2-enoate
CID 44294579
(6-Methoxybenzotriazol-1-yl) benzoate
CID 51041598
2H-1-Benzopyran-2-one, 7-(5-butoxy-6-methyl-2H-benzotriazol-2-yl)-3-phenyl-
CID 634637
Methyl 6-methoxy-1H-benzotriazole-5-carboxylate
CID 101015
Phenyl 2,1,3-benzothiadiazole-5-carboxylate
CID 798047
(4-Methoxyphenyl) 2,1,3-benzoxadiazole-5-carboxylate
CID 2823002
5-[(2-methylphenoxy)methyl]-2H-benzotriazole
CID 86290989
2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenyl benzoate
CID 765178

Frequently Asked Questions

What is the IUPAC name of phenyl 2H-benzotriazole-5-carboxylate?
The IUPAC name of phenyl 2H-benzotriazole-5-carboxylate (CID 6401439) is phenyl 2H-benzotriazole-5-carboxylate.
What is the SMILES notation for phenyl 2H-benzotriazole-5-carboxylate?
The canonical SMILES for phenyl 2H-benzotriazole-5-carboxylate is O=C(Oc1ccccc1)c1ccc2n[nH]nc2c1.
What is the InChIKey of phenyl 2H-benzotriazole-5-carboxylate?
The InChIKey is AZBGAMJVNYEBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2/c17-13(18-10-4-2-1-3-5-10)9-6-7-11-12(8-9)15-16-14-11/h1-8H,(H,14,15,16).
What are the key properties of phenyl 2H-benzotriazole-5-carboxylate?
phenyl 2H-benzotriazole-5-carboxylate has a molecular weight of 239.23 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2H-benzotriazole-5-carboxylate is sourced from PubChem (CID 6401439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).