(4S)-4-isocyano-4-methyl-1,3-dihydroisochromene-6-carboxylic acid

C12H11NO3 — CID 168723725

IUPAC(4S)-4-isocyano-4-methyl-1,3-dihydroisochromene-6-carboxylic acid
SMILES[C-]#[N+][C@]1(C)COCc2ccc(C(=O)O)cc21
InChIInChI=1S/C12H11NO3/c1-12(13-2)7-16-6-9-4-3-8(11(14)15)5-10(9)12/h3-5H,6-7H2,1H3,(H,14,15)/t12-/m1/s1
InChIKeyXLEFADLJMXFKLB-GFCCVEGCSA-N
MW217.22 g/mol
LogP2.05
Rot. Bonds1

About (4S)-4-isocyano-4-methyl-1,3-dihydroisochromene-6-carboxylic acid

(4S)-4-isocyano-4-methyl-1,3-dihydroisochromene-6-carboxylic acid (PubChem CID 168723725) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is (4S)-4-isocyano-4-methyl-1,3-dihydroisochromene-6-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-isocyano-4-methyl-1,3-dihydroisochromene-6-carboxylic acid
PubChem CID168723725
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name(4S)-4-isocyano-4-methyl-1,3-dihydroisochromene-6-carboxylic acid
SMILES[C-]#[N+][C@]1(C)COCc2ccc(C(=O)O)cc21
InChIInChI=1S/C12H11NO3/c1-12(13-2)7-16-6-9-4-3-8(11(14)15)5-10(9)12/h3-5H,6-7H2,1H3,(H,14,15)/t12-/m1/s1
InChIKeyXLEFADLJMXFKLB-GFCCVEGCSA-N
XLogP2.05
TPSA50.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-4-methyl-1,3-dihydroisochromene-6-carboxylic acid
CID 156818845
3,5-dihydro-2H-1,4-benzodioxepine-8-carboxylic acid
CID 138111281
1,1-dimethyl-3H-2-benzofuran-5-carboxylic acid
CID 59509474
(4R)-6-acetyl-4-methyl-1,3-dihydroisochromene-4-carbonitrile
CID 156818540
spiro[1H-2-benzofuran-3,9'-xanthene]-5-carboxylic acid
CID 151870020
5,5-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-3-carboxylic acid
CID 18989995
1,1,3,3-tetramethyl-2-benzofuran-5-carboxylic acid
CID 15439040
1,1,2,2-tetramethyl-3H-indene-5-carboxylic acid
CID 67941852
8-methyl-8-propan-2-yl-6,7-dihydro-5H-naphthalene-2-carboxylic acid
CID 170601628
6-fluoro-6-methyl-7,8-dihydro-5H-naphthalene-2-carboxylic acid
CID 84675953
3-methyl-3-phenyl-2H-1-benzofuran-5-carboxylic acid
CID 138523708
6-bromo-4-(isocyanomethyl)-4-methyl-1,3-dihydroisochromene
CID 168737762

Frequently Asked Questions

What is the IUPAC name of (4S)-4-isocyano-4-methyl-1,3-dihydroisochromene-6-carboxylic acid?
The IUPAC name of (4S)-4-isocyano-4-methyl-1,3-dihydroisochromene-6-carboxylic acid (CID 168723725) is (4S)-4-isocyano-4-methyl-1,3-dihydroisochromene-6-carboxylic acid.
What is the SMILES notation for (4S)-4-isocyano-4-methyl-1,3-dihydroisochromene-6-carboxylic acid?
The canonical SMILES for (4S)-4-isocyano-4-methyl-1,3-dihydroisochromene-6-carboxylic acid is [C-]#[N+][C@]1(C)COCc2ccc(C(=O)O)cc21.
What is the InChIKey of (4S)-4-isocyano-4-methyl-1,3-dihydroisochromene-6-carboxylic acid?
The InChIKey is XLEFADLJMXFKLB-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H11NO3/c1-12(13-2)7-16-6-9-4-3-8(11(14)15)5-10(9)12/h3-5H,6-7H2,1H3,(H,14,15)/t12-/m1/s1.
What are the key properties of (4S)-4-isocyano-4-methyl-1,3-dihydroisochromene-6-carboxylic acid?
(4S)-4-isocyano-4-methyl-1,3-dihydroisochromene-6-carboxylic acid has a molecular weight of 217.22 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-isocyano-4-methyl-1,3-dihydroisochromene-6-carboxylic acid is sourced from PubChem (CID 168723725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).