2-[(3,4,5-trihydroxyphenyl)methyl]isoindole-1,3-dione

C15H11NO5 — CID 91971420

IUPAC2-[(3,4,5-trihydroxyphenyl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cc(O)c(O)c(O)c1
InChIInChI=1S/C15H11NO5/c17-11-5-8(6-12(18)13(11)19)7-16-14(20)9-3-1-2-4-10(9)15(16)21/h1-6,17-19H,7H2
InChIKeyNZRDSXGXLGCZBO-UHFFFAOYSA-N
MW285.25 g/mol
LogP1.60
Rot. Bonds2

About 2-[(3,4,5-trihydroxyphenyl)methyl]isoindole-1,3-dione

2-[(3,4,5-trihydroxyphenyl)methyl]isoindole-1,3-dione (PubChem CID 91971420) has the molecular formula C15H11NO5 and a molecular weight of 285.25 g/mol. Its IUPAC name is 2-[(3,4,5-trihydroxyphenyl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3,4,5-trihydroxyphenyl)methyl]isoindole-1,3-dione
PubChem CID91971420
Molecular FormulaC15H11NO5
Molecular Weight285.25 g/mol
Exact Mass285.06
IUPAC Name2-[(3,4,5-trihydroxyphenyl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cc(O)c(O)c(O)c1
InChIInChI=1S/C15H11NO5/c17-11-5-8(6-12(18)13(11)19)7-16-14(20)9-3-1-2-4-10(9)15(16)21/h1-6,17-19H,7H2
InChIKeyNZRDSXGXLGCZBO-UHFFFAOYSA-N
XLogP1.60
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione
CID 15417918
2-[[3-chloro-5-(1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]methyl]isoindole-1,3-dione
CID 168517217
2-[(4-phenylphenyl)methyl]isoindole-1,3-dione
CID 7663732
N-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyphenyl]formamide
CID 168654062
(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-1-[(3,4,5-trihydroxyphenyl)methyl]indol-2-one
CID 51033994
2-[(4-fluorophenyl)methyl]isoindole-1,3-dione
CID 2774444
2-[[4-(2,3-dihydroxyphenyl)-2,3-dihydroxyphenyl]methyl]isoindole-1,3-dione
CID 59740424
4-[(1,3-dioxoisoindol-2-yl)methyl]-2-fluorobenzamide
CID 22481659
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxy-3-methyl-N-propan-2-ylbenzamide
CID 27647987
2-[[3-[2-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]hydrazinyl]phenyl]methyl]isoindole-1,3-dione
CID 167064144
3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]propanoic acid
CID 18790661
2-[(2,3,5,6-tetrafluorophenyl)methyl]isoindole-1,3-dione
CID 126720986

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4,5-trihydroxyphenyl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(3,4,5-trihydroxyphenyl)methyl]isoindole-1,3-dione (CID 91971420) is 2-[(3,4,5-trihydroxyphenyl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3,4,5-trihydroxyphenyl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3,4,5-trihydroxyphenyl)methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1cc(O)c(O)c(O)c1.
What is the InChIKey of 2-[(3,4,5-trihydroxyphenyl)methyl]isoindole-1,3-dione?
The InChIKey is NZRDSXGXLGCZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO5/c17-11-5-8(6-12(18)13(11)19)7-16-14(20)9-3-1-2-4-10(9)15(16)21/h1-6,17-19H,7H2.
What are the key properties of 2-[(3,4,5-trihydroxyphenyl)methyl]isoindole-1,3-dione?
2-[(3,4,5-trihydroxyphenyl)methyl]isoindole-1,3-dione has a molecular weight of 285.25 g/mol, XLogP of 1.60, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4,5-trihydroxyphenyl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 91971420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).