3-(5-iodoindazol-1-yl)benzoic acid

C14H9IN2O2 — CID 57432097

IUPAC3-(5-iodoindazol-1-yl)benzoic acid
SMILESO=C(O)c1cccc(-n2ncc3cc(I)ccc32)c1
InChIInChI=1S/C14H9IN2O2/c15-11-4-5-13-10(6-11)8-16-17(13)12-3-1-2-9(7-12)14(18)19/h1-8H,(H,18,19)
InChIKeyQBFAQPCMYBNXMS-UHFFFAOYSA-N
MW364.14 g/mol
LogP3.33
Rot. Bonds2

About 3-(5-iodoindazol-1-yl)benzoic acid

3-(5-iodoindazol-1-yl)benzoic acid (PubChem CID 57432097) has the molecular formula C14H9IN2O2 and a molecular weight of 364.14 g/mol. Its IUPAC name is 3-(5-iodoindazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(5-iodoindazol-1-yl)benzoic acid
PubChem CID57432097
Molecular FormulaC14H9IN2O2
Molecular Weight364.14 g/mol
Exact Mass363.97
IUPAC Name3-(5-iodoindazol-1-yl)benzoic acid
SMILESO=C(O)c1cccc(-n2ncc3cc(I)ccc32)c1
InChIInChI=1S/C14H9IN2O2/c15-11-4-5-13-10(6-11)8-16-17(13)12-3-1-2-9(7-12)14(18)19/h1-8H,(H,18,19)
InChIKeyQBFAQPCMYBNXMS-UHFFFAOYSA-N
XLogP3.33
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.14
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-(4-fluorophenyl)indazol-5-yl]carbamoyl]benzoic acid
CID 91433209
3-(6-anilinoindazol-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 117075324
3-(4,5-dibromo-6-oxopyridazin-1-yl)benzoic acid
CID 59574157
1-[3-(trifluoromethyl)phenyl]indazole-5-carboxylate
CID 154461404
4-indazol-1-yl-3-methylbenzoic acid
CID 62120447
2-(3-indazol-1-ylphenyl)acetic acid
CID 82513907
N-(2-acetamidoethyl)-3-(5-hydroxyindazol-1-yl)benzamide
CID 70952747
3-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzoic acid
CID 105486390
3-(benzotriazol-1-yl)benzoic acid
CID 63942082
3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid
CID 63942671
5-iodo-1-[4-[(E)-3-methylbut-1-enyl]phenyl]indazole
CID 166989392
2-chloro-5-indazol-1-ylbenzoic acid
CID 82514553

Frequently Asked Questions

What is the IUPAC name of 3-(5-iodoindazol-1-yl)benzoic acid?
The IUPAC name of 3-(5-iodoindazol-1-yl)benzoic acid (CID 57432097) is 3-(5-iodoindazol-1-yl)benzoic acid.
What is the SMILES notation for 3-(5-iodoindazol-1-yl)benzoic acid?
The canonical SMILES for 3-(5-iodoindazol-1-yl)benzoic acid is O=C(O)c1cccc(-n2ncc3cc(I)ccc32)c1.
What is the InChIKey of 3-(5-iodoindazol-1-yl)benzoic acid?
The InChIKey is QBFAQPCMYBNXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9IN2O2/c15-11-4-5-13-10(6-11)8-16-17(13)12-3-1-2-9(7-12)14(18)19/h1-8H,(H,18,19).
What are the key properties of 3-(5-iodoindazol-1-yl)benzoic acid?
3-(5-iodoindazol-1-yl)benzoic acid has a molecular weight of 364.14 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-iodoindazol-1-yl)benzoic acid is sourced from PubChem (CID 57432097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).