4-(3-cyanoprop-1-enyl)-2,6-dimethylbenzoic acid

C13H13NO2 — CID 170800220

IUPAC4-(3-cyanoprop-1-enyl)-2,6-dimethylbenzoic acid
SMILESCc1cc(C=CCC#N)cc(C)c1C(=O)O
InChIInChI=1S/C13H13NO2/c1-9-7-11(5-3-4-6-14)8-10(2)12(9)13(15)16/h3,5,7-8H,4H2,1-2H3,(H,15,16)
InChIKeyJIIHEBLCURQQOJ-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.93
Rot. Bonds3

About 4-(3-cyanoprop-1-enyl)-2,6-dimethylbenzoic acid

4-(3-cyanoprop-1-enyl)-2,6-dimethylbenzoic acid (PubChem CID 170800220) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 4-(3-cyanoprop-1-enyl)-2,6-dimethylbenzoic acid.

Molecular Properties

Compound Name4-(3-cyanoprop-1-enyl)-2,6-dimethylbenzoic acid
PubChem CID170800220
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name4-(3-cyanoprop-1-enyl)-2,6-dimethylbenzoic acid
SMILESCc1cc(C=CCC#N)cc(C)c1C(=O)O
InChIInChI=1S/C13H13NO2/c1-9-7-11(5-3-4-6-14)8-10(2)12(9)13(15)16/h3,5,7-8H,4H2,1-2H3,(H,15,16)
InChIKeyJIIHEBLCURQQOJ-UHFFFAOYSA-N
XLogP2.93
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-dimethyl-4-[4-(methylamino)but-1-enyl]benzoic acid
CID 170496278
4-(3-chloro-4-hydroxy-5-methylphenyl)but-3-enenitrile
CID 170799572
3-amino-5-(3-cyanoprop-1-enyl)benzoic acid
CID 170800124
4-(3-cyanoprop-1-enyl)-1H-pyrrole-2-carboxylic acid
CID 170799423
2-(3-cyanoprop-1-enyl)-4-methylbenzoic acid
CID 170799967
4-(3-hydroxy-4-methylphenyl)but-3-enenitrile
CID 170799291
4-(4-chloro-3-methylphenyl)but-3-enenitrile
CID 170799183
2-amino-3-(3-cyanoprop-1-enyl)-5-methylbenzoic acid
CID 170800329
4-(3-cyanoprop-1-enyl)-2-fluorobenzoic acid
CID 170799929
4-(3-cyanoprop-1-enyl)pyridine-2-carboxylic acid
CID 170799753
5-(3-cyanoprop-1-enyl)-3-methylpyridine-2-carbonitrile
CID 170799631
4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enenitrile
CID 170799597

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyanoprop-1-enyl)-2,6-dimethylbenzoic acid?
The IUPAC name of 4-(3-cyanoprop-1-enyl)-2,6-dimethylbenzoic acid (CID 170800220) is 4-(3-cyanoprop-1-enyl)-2,6-dimethylbenzoic acid.
What is the SMILES notation for 4-(3-cyanoprop-1-enyl)-2,6-dimethylbenzoic acid?
The canonical SMILES for 4-(3-cyanoprop-1-enyl)-2,6-dimethylbenzoic acid is Cc1cc(C=CCC#N)cc(C)c1C(=O)O.
What is the InChIKey of 4-(3-cyanoprop-1-enyl)-2,6-dimethylbenzoic acid?
The InChIKey is JIIHEBLCURQQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-9-7-11(5-3-4-6-14)8-10(2)12(9)13(15)16/h3,5,7-8H,4H2,1-2H3,(H,15,16).
What are the key properties of 4-(3-cyanoprop-1-enyl)-2,6-dimethylbenzoic acid?
4-(3-cyanoprop-1-enyl)-2,6-dimethylbenzoic acid has a molecular weight of 215.25 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanoprop-1-enyl)-2,6-dimethylbenzoic acid is sourced from PubChem (CID 170800220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).