(3S)-3-cyano-3-methyl-2H-1-benzofuran-5-carboxylic acid

C11H9NO3 — CID 156819223

IUPAC(3S)-3-cyano-3-methyl-2H-1-benzofuran-5-carboxylic acid
SMILESC[C@]1(C#N)COc2ccc(C(=O)O)cc21
InChIInChI=1S/C11H9NO3/c1-11(5-12)6-15-9-3-2-7(10(13)14)4-8(9)11/h2-4H,6H2,1H3,(H,13,14)/t11-/m0/s1
InChIKeyVCAUEUTWPITNSO-NSHDSACASA-N
MW203.20 g/mol
LogP1.56
Rot. Bonds1

About (3S)-3-cyano-3-methyl-2H-1-benzofuran-5-carboxylic acid

(3S)-3-cyano-3-methyl-2H-1-benzofuran-5-carboxylic acid (PubChem CID 156819223) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is (3S)-3-cyano-3-methyl-2H-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-cyano-3-methyl-2H-1-benzofuran-5-carboxylic acid
PubChem CID156819223
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Name(3S)-3-cyano-3-methyl-2H-1-benzofuran-5-carboxylic acid
SMILESC[C@]1(C#N)COc2ccc(C(=O)O)cc21
InChIInChI=1S/C11H9NO3/c1-11(5-12)6-15-9-3-2-7(10(13)14)4-8(9)11/h2-4H,6H2,1H3,(H,13,14)/t11-/m0/s1
InChIKeyVCAUEUTWPITNSO-NSHDSACASA-N
XLogP1.56
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyano-4-methyl-1,3-dihydroisochromene-6-carboxylic acid
CID 156818845
3-methyl-3-phenyl-2H-1-benzofuran-5-carboxylic acid
CID 138523708
4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 107293372
(4R)-6-acetyl-4-methyl-1,3-dihydroisochromene-4-carbonitrile
CID 156818540
methyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate
CID 118098434
cyclooctyl-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
CID 107293291
3-[5-(1-adamantyl)-2-methoxyphenyl]-3-methyl-2H-1-benzofuran-5-carboxylic acid
CID 67598085
1,1,3,3-tetramethyl-2-benzofuran-5-carboxylic acid
CID 15439040
methyl 2-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-oxoacetate
CID 107293835
(4-bromophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
CID 107293324
2,2-dimethyl-5-oxo-3H-1,4-benzodioxepine-7-carboxylic acid
CID 156689031
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-3,4,4-trimethylpentan-1-one
CID 107293352

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyano-3-methyl-2H-1-benzofuran-5-carboxylic acid?
The IUPAC name of (3S)-3-cyano-3-methyl-2H-1-benzofuran-5-carboxylic acid (CID 156819223) is (3S)-3-cyano-3-methyl-2H-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for (3S)-3-cyano-3-methyl-2H-1-benzofuran-5-carboxylic acid?
The canonical SMILES for (3S)-3-cyano-3-methyl-2H-1-benzofuran-5-carboxylic acid is C[C@]1(C#N)COc2ccc(C(=O)O)cc21.
What is the InChIKey of (3S)-3-cyano-3-methyl-2H-1-benzofuran-5-carboxylic acid?
The InChIKey is VCAUEUTWPITNSO-NSHDSACASA-N. The full InChI is InChI=1S/C11H9NO3/c1-11(5-12)6-15-9-3-2-7(10(13)14)4-8(9)11/h2-4H,6H2,1H3,(H,13,14)/t11-/m0/s1.
What are the key properties of (3S)-3-cyano-3-methyl-2H-1-benzofuran-5-carboxylic acid?
(3S)-3-cyano-3-methyl-2H-1-benzofuran-5-carboxylic acid has a molecular weight of 203.20 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyano-3-methyl-2H-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 156819223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).