5-[bromo-(3-iodophenyl)methyl]-1,2-dihydroacenaphthylene

C19H14BrI — CID 114939703

IUPAC5-[bromo-(3-iodophenyl)methyl]-1,2-dihydroacenaphthylene
SMILESBrC(c1cccc(I)c1)c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C19H14BrI/c20-19(14-4-1-5-15(21)11-14)17-10-9-13-8-7-12-3-2-6-16(17)18(12)13/h1-6,9-11,19H,7-8H2
InChIKeyUYUMTWXXVNAQTF-UHFFFAOYSA-N
MW449.13 g/mol
LogP6.03
Rot. Bonds2

About 5-[bromo-(3-iodophenyl)methyl]-1,2-dihydroacenaphthylene

5-[bromo-(3-iodophenyl)methyl]-1,2-dihydroacenaphthylene (PubChem CID 114939703) has the molecular formula C19H14BrI and a molecular weight of 449.13 g/mol. Its IUPAC name is 5-[bromo-(3-iodophenyl)methyl]-1,2-dihydroacenaphthylene.

Molecular Properties

Compound Name5-[bromo-(3-iodophenyl)methyl]-1,2-dihydroacenaphthylene
PubChem CID114939703
Molecular FormulaC19H14BrI
Molecular Weight449.13 g/mol
Exact Mass447.93
IUPAC Name5-[bromo-(3-iodophenyl)methyl]-1,2-dihydroacenaphthylene
SMILESBrC(c1cccc(I)c1)c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C19H14BrI/c20-19(14-4-1-5-15(21)11-14)17-10-9-13-8-7-12-3-2-6-16(17)18(12)13/h1-6,9-11,19H,7-8H2
InChIKeyUYUMTWXXVNAQTF-UHFFFAOYSA-N
XLogP6.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.13
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-[bromo-(3-iodophenyl)methyl]-1,2-dihydroacenaphthylene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(3-iodophenyl)methyl]-1,2-dihydroacenaphthylene?
The IUPAC name of 5-[bromo-(3-iodophenyl)methyl]-1,2-dihydroacenaphthylene (CID 114939703) is 5-[bromo-(3-iodophenyl)methyl]-1,2-dihydroacenaphthylene.
What is the SMILES notation for 5-[bromo-(3-iodophenyl)methyl]-1,2-dihydroacenaphthylene?
The canonical SMILES for 5-[bromo-(3-iodophenyl)methyl]-1,2-dihydroacenaphthylene is BrC(c1cccc(I)c1)c1ccc2c3c(cccc13)CC2.
What is the InChIKey of 5-[bromo-(3-iodophenyl)methyl]-1,2-dihydroacenaphthylene?
The InChIKey is UYUMTWXXVNAQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrI/c20-19(14-4-1-5-15(21)11-14)17-10-9-13-8-7-12-3-2-6-16(17)18(12)13/h1-6,9-11,19H,7-8H2.
What are the key properties of 5-[bromo-(3-iodophenyl)methyl]-1,2-dihydroacenaphthylene?
5-[bromo-(3-iodophenyl)methyl]-1,2-dihydroacenaphthylene has a molecular weight of 449.13 g/mol, XLogP of 6.03, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(3-iodophenyl)methyl]-1,2-dihydroacenaphthylene is sourced from PubChem (CID 114939703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).