2-(3-ethynylphenyl)benzene-1,3-dicarboxylic acid

C16H10O4 — CID 150178179

IUPAC2-(3-ethynylphenyl)benzene-1,3-dicarboxylic acid
SMILESC#Cc1cccc(-c2c(C(=O)O)cccc2C(=O)O)c1
InChIInChI=1S/C16H10O4/c1-2-10-5-3-6-11(9-10)14-12(15(17)18)7-4-8-13(14)16(19)20/h1,3-9H,(H,17,18)(H,19,20)
InChIKeyFKVSHWHHNSSNOF-UHFFFAOYSA-N
MW266.25 g/mol
LogP2.73
Rot. Bonds3

About 2-(3-ethynylphenyl)benzene-1,3-dicarboxylic acid

2-(3-ethynylphenyl)benzene-1,3-dicarboxylic acid (PubChem CID 150178179) has the molecular formula C16H10O4 and a molecular weight of 266.25 g/mol. Its IUPAC name is 2-(3-ethynylphenyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-(3-ethynylphenyl)benzene-1,3-dicarboxylic acid
PubChem CID150178179
Molecular FormulaC16H10O4
Molecular Weight266.25 g/mol
Exact Mass266.06
IUPAC Name2-(3-ethynylphenyl)benzene-1,3-dicarboxylic acid
SMILESC#Cc1cccc(-c2c(C(=O)O)cccc2C(=O)O)c1
InChIInChI=1S/C16H10O4/c1-2-10-5-3-6-11(9-10)14-12(15(17)18)7-4-8-13(14)16(19)20/h1,3-9H,(H,17,18)(H,19,20)
InChIKeyFKVSHWHHNSSNOF-UHFFFAOYSA-N
XLogP2.73
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 52.73
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-[2-carboxy-5-(3-ethynylphenyl)benzoyl]oxycarbonyl-4-(3-ethynylphenyl)benzoic acid
CID 87528998
3-ethynylbenzoic acid
CID 15897047
6-ethynylnaphthalene-1-carboxylic acid
CID 22338976
2-(2-carboxy-4-ethynylphenyl)-5-ethynylbenzoic acid
CID 22140181
3-(3-carboxyphenyl)-5-ethynylbenzoic acid
CID 139969699
2-(1,3-benzothiazol-6-yl)-3-ethynylbenzoic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene
CID 122688539
2-[(3-ethynylanilino)methyl]benzoic acid
CID 103230660
2-chloro-5-ethynylbenzoic acid
CID 18438663
3-(3-ethynylphenyl)-2,4,5-triphenylcyclopenta-2,4-dien-1-one
CID 150087629
2-(2-carboxy-6-phenylphenyl)-6-ethynyl-3-phenylbenzoic acid
CID 87873083
2-ethynyl-5-phenylbenzene-1,3-dicarboxylic acid
CID 150211011
4,6-bis[(3-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;4,6-bis[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2,5-bis[(3-ethynylphenyl)carbamoyl]terephthalic acid;2,5-bis[(4-ethynylphenyl)carbamoyl]terephthalic acid;4-[(3-ethynylphenyl)carbamoyl]-6-[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2-[(3-ethynylphenyl)carbamoyl]-5-[(4-ethynylphenyl)carbamoyl]terephthalic acid
CID 158130623

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethynylphenyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 2-(3-ethynylphenyl)benzene-1,3-dicarboxylic acid (CID 150178179) is 2-(3-ethynylphenyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-(3-ethynylphenyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-(3-ethynylphenyl)benzene-1,3-dicarboxylic acid is C#Cc1cccc(-c2c(C(=O)O)cccc2C(=O)O)c1.
What is the InChIKey of 2-(3-ethynylphenyl)benzene-1,3-dicarboxylic acid?
The InChIKey is FKVSHWHHNSSNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O4/c1-2-10-5-3-6-11(9-10)14-12(15(17)18)7-4-8-13(14)16(19)20/h1,3-9H,(H,17,18)(H,19,20).
What are the key properties of 2-(3-ethynylphenyl)benzene-1,3-dicarboxylic acid?
2-(3-ethynylphenyl)benzene-1,3-dicarboxylic acid has a molecular weight of 266.25 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethynylphenyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 150178179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).