6,7-dihydroxy-2-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-3H-isoindol-1-one

C19H19NO3 — CID 71032377

IUPAC6,7-dihydroxy-2-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-3H-isoindol-1-one
SMILESO=C1c2c(ccc(O)c2O)CN1C[C@H]1CCc2ccccc2C1
InChIInChI=1S/C19H19NO3/c21-16-8-7-15-11-20(19(23)17(15)18(16)22)10-12-5-6-13-3-1-2-4-14(13)9-12/h1-4,7-8,12,21-22H,5-6,9-11H2/t12-/m0/s1
InChIKeyRZTDTFIGPIEQDW-LBPRGKRZSA-N
MW309.37 g/mol
LogP2.86
Rot. Bonds2

About 6,7-dihydroxy-2-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-3H-isoindol-1-one

6,7-dihydroxy-2-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-3H-isoindol-1-one (PubChem CID 71032377) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 6,7-dihydroxy-2-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6,7-dihydroxy-2-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-3H-isoindol-1-one
PubChem CID71032377
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name6,7-dihydroxy-2-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-3H-isoindol-1-one
SMILESO=C1c2c(ccc(O)c2O)CN1C[C@H]1CCc2ccccc2C1
InChIInChI=1S/C19H19NO3/c21-16-8-7-15-11-20(19(23)17(15)18(16)22)10-12-5-6-13-3-1-2-4-14(13)9-12/h1-4,7-8,12,21-22H,5-6,9-11H2/t12-/m0/s1
InChIKeyRZTDTFIGPIEQDW-LBPRGKRZSA-N
XLogP2.86
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxy-2-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-3H-isoindol-1-one?
The IUPAC name of 6,7-dihydroxy-2-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-3H-isoindol-1-one (CID 71032377) is 6,7-dihydroxy-2-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 6,7-dihydroxy-2-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 6,7-dihydroxy-2-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-3H-isoindol-1-one is O=C1c2c(ccc(O)c2O)CN1C[C@H]1CCc2ccccc2C1.
What is the InChIKey of 6,7-dihydroxy-2-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-3H-isoindol-1-one?
The InChIKey is RZTDTFIGPIEQDW-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19NO3/c21-16-8-7-15-11-20(19(23)17(15)18(16)22)10-12-5-6-13-3-1-2-4-14(13)9-12/h1-4,7-8,12,21-22H,5-6,9-11H2/t12-/m0/s1.
What are the key properties of 6,7-dihydroxy-2-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-3H-isoindol-1-one?
6,7-dihydroxy-2-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-3H-isoindol-1-one has a molecular weight of 309.37 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxy-2-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 71032377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).