2-[[3-(bromomethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C16H16BrNO3 — CID 24840749

IUPAC2-[[3-(bromomethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1C2C3CCC(O3)C2C(=O)N1Cc1cccc(CBr)c1
InChIInChI=1S/C16H16BrNO3/c17-7-9-2-1-3-10(6-9)8-18-15(19)13-11-4-5-12(21-11)14(13)16(18)20/h1-3,6,11-14H,4-5,7-8H2
InChIKeyTVXZNZAOLNLUIH-UHFFFAOYSA-N
MW350.21 g/mol
LogP2.24
Rot. Bonds3

About 2-[[3-(bromomethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

2-[[3-(bromomethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 24840749) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is 2-[[3-(bromomethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-[[3-(bromomethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID24840749
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name2-[[3-(bromomethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1C2C3CCC(O3)C2C(=O)N1Cc1cccc(CBr)c1
InChIInChI=1S/C16H16BrNO3/c17-7-9-2-1-3-10(6-9)8-18-15(19)13-11-4-5-12(21-11)14(13)16(18)20/h1-3,6,11-14H,4-5,7-8H2
InChIKeyTVXZNZAOLNLUIH-UHFFFAOYSA-N
XLogP2.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(bromomethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 2-[[3-(bromomethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 24840749) is 2-[[3-(bromomethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 2-[[3-(bromomethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 2-[[3-(bromomethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is O=C1C2C3CCC(O3)C2C(=O)N1Cc1cccc(CBr)c1.
What is the InChIKey of 2-[[3-(bromomethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is TVXZNZAOLNLUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c17-7-9-2-1-3-10(6-9)8-18-15(19)13-11-4-5-12(21-11)14(13)16(18)20/h1-3,6,11-14H,4-5,7-8H2.
What are the key properties of 2-[[3-(bromomethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
2-[[3-(bromomethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 350.21 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(bromomethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 24840749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).