2-(1,2,3-benzotriazin-4-yl)benzoic acid

C14H9N3O2 — CID 18364627

IUPAC2-(1,2,3-benzotriazin-4-yl)benzoic acid
SMILESO=C(O)c1ccccc1-c1nnnc2ccccc12
InChIInChI=1S/C14H9N3O2/c18-14(19)10-6-2-1-5-9(10)13-11-7-3-4-8-12(11)15-17-16-13/h1-8H,(H,18,19)
InChIKeyWCVHYZMNOHBWDE-UHFFFAOYSA-N
MW251.25 g/mol
LogP2.39
Rot. Bonds2

About 2-(1,2,3-benzotriazin-4-yl)benzoic acid

2-(1,2,3-benzotriazin-4-yl)benzoic acid (PubChem CID 18364627) has the molecular formula C14H9N3O2 and a molecular weight of 251.25 g/mol. Its IUPAC name is 2-(1,2,3-benzotriazin-4-yl)benzoic acid.

Molecular Properties

Compound Name2-(1,2,3-benzotriazin-4-yl)benzoic acid
PubChem CID18364627
Molecular FormulaC14H9N3O2
Molecular Weight251.25 g/mol
Exact Mass251.07
IUPAC Name2-(1,2,3-benzotriazin-4-yl)benzoic acid
SMILESO=C(O)c1ccccc1-c1nnnc2ccccc12
InChIInChI=1S/C14H9N3O2/c18-14(19)10-6-2-1-5-9(10)13-11-7-3-4-8-12(11)15-17-16-13/h1-8H,(H,18,19)
InChIKeyWCVHYZMNOHBWDE-UHFFFAOYSA-N
XLogP2.39
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-carboxyphenyl)benzoic acid;cobalt
CID 159898458
1,2,3-benzotriazine-4-carboxamide
CID 90188678
2-[3,5-bis(2-carboxyphenyl)phenyl]benzoic acid
CID 21428532
2-(2-carboxyphenyl)benzene-1,3-dicarboxylic acid
CID 101121393
2,5-bis(2-carboxyphenyl)terephthalic acid
CID 15619214
2-(1,3-benzoselenazol-2-yl)benzoic acid
CID 134938422
2-(benzotriazol-1-yl)benzene-1,3-dicarboxylic acid
CID 67391160
2-[2-(2-phenylphenyl)phenyl]benzoic acid
CID 141238749
acetylene;2-phenylbenzoic acid
CID 67726329
2-pyridazin-3-ylbenzoic acid
CID 68896224
bis(2-(4-carboxyquinolin-2-yl)quinoline-4-carboxylic acid);copper
CID 59873950
phthalic acid;silicic acid
CID 159320374

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3-benzotriazin-4-yl)benzoic acid?
The IUPAC name of 2-(1,2,3-benzotriazin-4-yl)benzoic acid (CID 18364627) is 2-(1,2,3-benzotriazin-4-yl)benzoic acid.
What is the SMILES notation for 2-(1,2,3-benzotriazin-4-yl)benzoic acid?
The canonical SMILES for 2-(1,2,3-benzotriazin-4-yl)benzoic acid is O=C(O)c1ccccc1-c1nnnc2ccccc12.
What is the InChIKey of 2-(1,2,3-benzotriazin-4-yl)benzoic acid?
The InChIKey is WCVHYZMNOHBWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O2/c18-14(19)10-6-2-1-5-9(10)13-11-7-3-4-8-12(11)15-17-16-13/h1-8H,(H,18,19).
What are the key properties of 2-(1,2,3-benzotriazin-4-yl)benzoic acid?
2-(1,2,3-benzotriazin-4-yl)benzoic acid has a molecular weight of 251.25 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3-benzotriazin-4-yl)benzoic acid is sourced from PubChem (CID 18364627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).