3-(2-cyanopropan-2-yl)-5-(3-hydroxyprop-1-ynyl)benzoic acid

C14H13NO3 — CID 86238090

IUPAC3-(2-cyanopropan-2-yl)-5-(3-hydroxyprop-1-ynyl)benzoic acid
SMILESCC(C)(C#N)c1cc(C#CCO)cc(C(=O)O)c1
InChIInChI=1S/C14H13NO3/c1-14(2,9-15)12-7-10(4-3-5-16)6-11(8-12)13(17)18/h6-8,16H,5H2,1-2H3,(H,17,18)
InChIKeyQKIYWMJTDAYPPR-UHFFFAOYSA-N
MW243.26 g/mol
LogP1.53
Rot. Bonds2

About 3-(2-cyanopropan-2-yl)-5-(3-hydroxyprop-1-ynyl)benzoic acid

3-(2-cyanopropan-2-yl)-5-(3-hydroxyprop-1-ynyl)benzoic acid (PubChem CID 86238090) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 3-(2-cyanopropan-2-yl)-5-(3-hydroxyprop-1-ynyl)benzoic acid.

Molecular Properties

Compound Name3-(2-cyanopropan-2-yl)-5-(3-hydroxyprop-1-ynyl)benzoic acid
PubChem CID86238090
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name3-(2-cyanopropan-2-yl)-5-(3-hydroxyprop-1-ynyl)benzoic acid
SMILESCC(C)(C#N)c1cc(C#CCO)cc(C(=O)O)c1
InChIInChI=1S/C14H13NO3/c1-14(2,9-15)12-7-10(4-3-5-16)6-11(8-12)13(17)18/h6-8,16H,5H2,1-2H3,(H,17,18)
InChIKeyQKIYWMJTDAYPPR-UHFFFAOYSA-N
XLogP1.53
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-cyanopropan-2-yl)-5-methylbenzoic acid
CID 19349401
3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzoic acid
CID 138754907
3-(2-cyanopropan-2-yl)-5-fluorobenzoic acid
CID 68845403
3-(2-cyanopropan-2-yl)-5-propylbenzoic acid
CID 69276641
3-tert-butyl-5-cyanobenzoic acid
CID 24729629
3-[2-(3-carboxy-5-cyanophenyl)propan-2-yl]-5-cyanobenzoic acid
CID 139969748
4-(3-hydroxyprop-1-ynyl)benzoic acid
CID 5201737
3-[2-(3-carboxy-5-ethynylphenyl)propan-2-yl]-5-ethynylbenzoic acid
CID 22140273
5-(3-sulfanylprop-1-ynyl)benzene-1,3-dicarboxylic acid
CID 169487372
2-chloro-6-(2-cyanopropan-2-yl)pyridine-4-carboxylic acid
CID 156832623
azepan-1-yl-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 115999799
methyl 3-bromo-5-(2-cyanopropan-2-yl)benzoate
CID 68955558

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanopropan-2-yl)-5-(3-hydroxyprop-1-ynyl)benzoic acid?
The IUPAC name of 3-(2-cyanopropan-2-yl)-5-(3-hydroxyprop-1-ynyl)benzoic acid (CID 86238090) is 3-(2-cyanopropan-2-yl)-5-(3-hydroxyprop-1-ynyl)benzoic acid.
What is the SMILES notation for 3-(2-cyanopropan-2-yl)-5-(3-hydroxyprop-1-ynyl)benzoic acid?
The canonical SMILES for 3-(2-cyanopropan-2-yl)-5-(3-hydroxyprop-1-ynyl)benzoic acid is CC(C)(C#N)c1cc(C#CCO)cc(C(=O)O)c1.
What is the InChIKey of 3-(2-cyanopropan-2-yl)-5-(3-hydroxyprop-1-ynyl)benzoic acid?
The InChIKey is QKIYWMJTDAYPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c1-14(2,9-15)12-7-10(4-3-5-16)6-11(8-12)13(17)18/h6-8,16H,5H2,1-2H3,(H,17,18).
What are the key properties of 3-(2-cyanopropan-2-yl)-5-(3-hydroxyprop-1-ynyl)benzoic acid?
3-(2-cyanopropan-2-yl)-5-(3-hydroxyprop-1-ynyl)benzoic acid has a molecular weight of 243.26 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanopropan-2-yl)-5-(3-hydroxyprop-1-ynyl)benzoic acid is sourced from PubChem (CID 86238090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).