4-cyano-4-methyl-1,3-dihydroisochromene-6-carboxylic acid

C12H11NO3 — CID 156818845

IUPAC4-cyano-4-methyl-1,3-dihydroisochromene-6-carboxylic acid
SMILESCC1(C#N)COCc2ccc(C(=O)O)cc21
InChIInChI=1S/C12H11NO3/c1-12(6-13)7-16-5-9-3-2-8(11(14)15)4-10(9)12/h2-4H,5,7H2,1H3,(H,14,15)
InChIKeyXXWHXXGCVNIBPQ-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.70
Rot. Bonds1

About 4-cyano-4-methyl-1,3-dihydroisochromene-6-carboxylic acid

4-cyano-4-methyl-1,3-dihydroisochromene-6-carboxylic acid (PubChem CID 156818845) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 4-cyano-4-methyl-1,3-dihydroisochromene-6-carboxylic acid.

Molecular Properties

Compound Name4-cyano-4-methyl-1,3-dihydroisochromene-6-carboxylic acid
PubChem CID156818845
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name4-cyano-4-methyl-1,3-dihydroisochromene-6-carboxylic acid
SMILESCC1(C#N)COCc2ccc(C(=O)O)cc21
InChIInChI=1S/C12H11NO3/c1-12(6-13)7-16-5-9-3-2-8(11(14)15)4-10(9)12/h2-4H,5,7H2,1H3,(H,14,15)
InChIKeyXXWHXXGCVNIBPQ-UHFFFAOYSA-N
XLogP1.70
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Ethyl 2-cyanobenzoate
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1,3-Dihydro-1-oxoisobenzofuran-5-carbonitrile
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4-[(5,5,8,8-Tetramethyl-6,7-dihydronaphthalen-2-yl)methoxycarbonyl]benzoic acid
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4-Cyano-3-methylbenzoic acid
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CID 10012188

Frequently Asked Questions

What is the IUPAC name of 4-cyano-4-methyl-1,3-dihydroisochromene-6-carboxylic acid?
The IUPAC name of 4-cyano-4-methyl-1,3-dihydroisochromene-6-carboxylic acid (CID 156818845) is 4-cyano-4-methyl-1,3-dihydroisochromene-6-carboxylic acid.
What is the SMILES notation for 4-cyano-4-methyl-1,3-dihydroisochromene-6-carboxylic acid?
The canonical SMILES for 4-cyano-4-methyl-1,3-dihydroisochromene-6-carboxylic acid is CC1(C#N)COCc2ccc(C(=O)O)cc21.
What is the InChIKey of 4-cyano-4-methyl-1,3-dihydroisochromene-6-carboxylic acid?
The InChIKey is XXWHXXGCVNIBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-12(6-13)7-16-5-9-3-2-8(11(14)15)4-10(9)12/h2-4H,5,7H2,1H3,(H,14,15).
What are the key properties of 4-cyano-4-methyl-1,3-dihydroisochromene-6-carboxylic acid?
4-cyano-4-methyl-1,3-dihydroisochromene-6-carboxylic acid has a molecular weight of 217.22 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-4-methyl-1,3-dihydroisochromene-6-carboxylic acid is sourced from PubChem (CID 156818845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).