3-(2-cyanopropan-2-yl)-5-methylbenzoic acid

C12H13NO2 — CID 19349401

IUPAC3-(2-cyanopropan-2-yl)-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C(C)(C)C#N)c1
InChIInChI=1S/C12H13NO2/c1-8-4-9(11(14)15)6-10(5-8)12(2,3)7-13/h4-6H,1-3H3,(H,14,15)
InChIKeyUBWXNEOWSBLRRB-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.49
Rot. Bonds2

About 3-(2-cyanopropan-2-yl)-5-methylbenzoic acid

3-(2-cyanopropan-2-yl)-5-methylbenzoic acid (PubChem CID 19349401) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-(2-cyanopropan-2-yl)-5-methylbenzoic acid.

Molecular Properties

Compound Name3-(2-cyanopropan-2-yl)-5-methylbenzoic acid
PubChem CID19349401
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name3-(2-cyanopropan-2-yl)-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C(C)(C)C#N)c1
InChIInChI=1S/C12H13NO2/c1-8-4-9(11(14)15)6-10(5-8)12(2,3)7-13/h4-6H,1-3H3,(H,14,15)
InChIKeyUBWXNEOWSBLRRB-UHFFFAOYSA-N
XLogP2.49
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanopropan-2-yl)-5-methylbenzoic acid?
The IUPAC name of 3-(2-cyanopropan-2-yl)-5-methylbenzoic acid (CID 19349401) is 3-(2-cyanopropan-2-yl)-5-methylbenzoic acid.
What is the SMILES notation for 3-(2-cyanopropan-2-yl)-5-methylbenzoic acid?
The canonical SMILES for 3-(2-cyanopropan-2-yl)-5-methylbenzoic acid is Cc1cc(C(=O)O)cc(C(C)(C)C#N)c1.
What is the InChIKey of 3-(2-cyanopropan-2-yl)-5-methylbenzoic acid?
The InChIKey is UBWXNEOWSBLRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-8-4-9(11(14)15)6-10(5-8)12(2,3)7-13/h4-6H,1-3H3,(H,14,15).
What are the key properties of 3-(2-cyanopropan-2-yl)-5-methylbenzoic acid?
3-(2-cyanopropan-2-yl)-5-methylbenzoic acid has a molecular weight of 203.24 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanopropan-2-yl)-5-methylbenzoic acid is sourced from PubChem (CID 19349401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).