bicyclo[3.1.0]hexa-1(6),2,4-triene;3-ethynyl-2-(1H-indazol-6-yl)benzoic acid

C22H14N2O2 — CID 118078129

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene;3-ethynyl-2-(1H-indazol-6-yl)benzoic acid
SMILESC#Cc1cccc(C(=O)O)c1-c1ccc2cn[nH]c2c1.c1cc2cc-2c1
InChIInChI=1S/C16H10N2O2.C6H4/c1-2-10-4-3-5-13(16(19)20)15(10)11-6-7-12-9-17-18-14(12)8-11;1-2-5-4-6(5)3-1/h1,3-9H,(H,17,18)(H,19,20);1-4H
InChIKeyJXFXKCLQELYYAJ-UHFFFAOYSA-N
MW338.37 g/mol
LogP4.58
Rot. Bonds2

About bicyclo[3.1.0]hexa-1(6),2,4-triene;3-ethynyl-2-(1H-indazol-6-yl)benzoic acid

bicyclo[3.1.0]hexa-1(6),2,4-triene;3-ethynyl-2-(1H-indazol-6-yl)benzoic acid (PubChem CID 118078129) has the molecular formula C22H14N2O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;3-ethynyl-2-(1H-indazol-6-yl)benzoic acid.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene;3-ethynyl-2-(1H-indazol-6-yl)benzoic acid
PubChem CID118078129
Molecular FormulaC22H14N2O2
Molecular Weight338.37 g/mol
Exact Mass338.11
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene;3-ethynyl-2-(1H-indazol-6-yl)benzoic acid
SMILESC#Cc1cccc(C(=O)O)c1-c1ccc2cn[nH]c2c1.c1cc2cc-2c1
InChIInChI=1S/C16H10N2O2.C6H4/c1-2-10-4-3-5-13(16(19)20)15(10)11-6-7-12-9-17-18-14(12)8-11;1-2-5-4-6(5)3-1/h1,3-9H,(H,17,18)(H,19,20);1-4H
InChIKeyJXFXKCLQELYYAJ-UHFFFAOYSA-N
XLogP4.58
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-6-yl)-3-ethynylbenzoic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene
CID 122688539
2-[ethynyl(1H-indazol-6-yl)amino]benzoic acid
CID 22136548
2-(3-ethynylphenyl)benzene-1,3-dicarboxylic acid
CID 150178179
3-ethynyl-2-(1-methylpyrrolo[2,3-b]pyridin-6-yl)benzoic acid
CID 122688589
6-hydroxy-1H-indazole-5-carboxylic acid
CID 135742459
5-(4-phenylphenyl)-1H-pyrazole-4-carboxylic acid
CID 28948764
5-hydroxy-1H-indazole-6-carboxylic acid
CID 76846394
3-(2-phenylethynyl)-2-(1H-pyrazol-4-yl)benzoic acid
CID 118078273
N-[3-(1H-indazol-5-yl)phenyl]acetamide
CID 56712448
6-chloro-1H-indazole-5-carboxylic acid
CID 117110166
2-(2-carboxy-6-phenylphenyl)-6-ethynyl-3-phenylbenzoic acid
CID 87873083
N-[7-(1H-indazol-6-yl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 57410850

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;3-ethynyl-2-(1H-indazol-6-yl)benzoic acid?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;3-ethynyl-2-(1H-indazol-6-yl)benzoic acid (CID 118078129) is bicyclo[3.1.0]hexa-1(6),2,4-triene;3-ethynyl-2-(1H-indazol-6-yl)benzoic acid.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;3-ethynyl-2-(1H-indazol-6-yl)benzoic acid?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;3-ethynyl-2-(1H-indazol-6-yl)benzoic acid is C#Cc1cccc(C(=O)O)c1-c1ccc2cn[nH]c2c1.c1cc2cc-2c1.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;3-ethynyl-2-(1H-indazol-6-yl)benzoic acid?
The InChIKey is JXFXKCLQELYYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O2.C6H4/c1-2-10-4-3-5-13(16(19)20)15(10)11-6-7-12-9-17-18-14(12)8-11;1-2-5-4-6(5)3-1/h1,3-9H,(H,17,18)(H,19,20);1-4H.
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;3-ethynyl-2-(1H-indazol-6-yl)benzoic acid?
bicyclo[3.1.0]hexa-1(6),2,4-triene;3-ethynyl-2-(1H-indazol-6-yl)benzoic acid has a molecular weight of 338.37 g/mol, XLogP of 4.58, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexa-1(6),2,4-triene;3-ethynyl-2-(1H-indazol-6-yl)benzoic acid is sourced from PubChem (CID 118078129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).