2-[(3-bromophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione

C15H10BrNO4 — CID 25196922

IUPAC2-[(3-bromophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione
SMILESO=C1c2ccc(O)c(O)c2C(=O)N1Cc1cccc(Br)c1
InChIInChI=1S/C15H10BrNO4/c16-9-3-1-2-8(6-9)7-17-14(20)10-4-5-11(18)13(19)12(10)15(17)21/h1-6,18-19H,7H2
InChIKeyPFYVCRFMVXEPGW-UHFFFAOYSA-N
MW348.15 g/mol
LogP2.66
Rot. Bonds2

About 2-[(3-bromophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione

2-[(3-bromophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione (PubChem CID 25196922) has the molecular formula C15H10BrNO4 and a molecular weight of 348.15 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione
PubChem CID25196922
Molecular FormulaC15H10BrNO4
Molecular Weight348.15 g/mol
Exact Mass346.98
IUPAC Name2-[(3-bromophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione
SMILESO=C1c2ccc(O)c(O)c2C(=O)N1Cc1cccc(Br)c1
InChIInChI=1S/C15H10BrNO4/c16-9-3-1-2-8(6-9)7-17-14(20)10-4-5-11(18)13(19)12(10)15(17)21/h1-6,18-19H,7H2
InChIKeyPFYVCRFMVXEPGW-UHFFFAOYSA-N
XLogP2.66
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.15
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione?
The IUPAC name of 2-[(3-bromophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione (CID 25196922) is 2-[(3-bromophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione is O=C1c2ccc(O)c(O)c2C(=O)N1Cc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione?
The InChIKey is PFYVCRFMVXEPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNO4/c16-9-3-1-2-8(6-9)7-17-14(20)10-4-5-11(18)13(19)12(10)15(17)21/h1-6,18-19H,7H2.
What are the key properties of 2-[(3-bromophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione?
2-[(3-bromophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione has a molecular weight of 348.15 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione is sourced from PubChem (CID 25196922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).