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

C19H14ClI — CID 114939607

IUPAC5-[chloro-(3-iodophenyl)methyl]-1,2-dihydroacenaphthylene
SMILESClC(c1cccc(I)c1)c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C19H14ClI/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
InChIKeyHRZIREOLEFIGOX-UHFFFAOYSA-N
MW404.68 g/mol
LogP5.87
Rot. Bonds2

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

5-[chloro-(3-iodophenyl)methyl]-1,2-dihydroacenaphthylene (PubChem CID 114939607) has the molecular formula C19H14ClI and a molecular weight of 404.68 g/mol. Its IUPAC name is 5-[chloro-(3-iodophenyl)methyl]-1,2-dihydroacenaphthylene.

Molecular Properties

Compound Name5-[chloro-(3-iodophenyl)methyl]-1,2-dihydroacenaphthylene
PubChem CID114939607
Molecular FormulaC19H14ClI
Molecular Weight404.68 g/mol
Exact Mass403.98
IUPAC Name5-[chloro-(3-iodophenyl)methyl]-1,2-dihydroacenaphthylene
SMILESClC(c1cccc(I)c1)c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C19H14ClI/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
InChIKeyHRZIREOLEFIGOX-UHFFFAOYSA-N
XLogP5.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.68
LogP ≤ 55.87
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[chloro-(3-iodophenyl)methyl]-1,2-dihydroacenaphthylene?
The IUPAC name of 5-[chloro-(3-iodophenyl)methyl]-1,2-dihydroacenaphthylene (CID 114939607) is 5-[chloro-(3-iodophenyl)methyl]-1,2-dihydroacenaphthylene.
What is the SMILES notation for 5-[chloro-(3-iodophenyl)methyl]-1,2-dihydroacenaphthylene?
The canonical SMILES for 5-[chloro-(3-iodophenyl)methyl]-1,2-dihydroacenaphthylene is ClC(c1cccc(I)c1)c1ccc2c3c(cccc13)CC2.
What is the InChIKey of 5-[chloro-(3-iodophenyl)methyl]-1,2-dihydroacenaphthylene?
The InChIKey is HRZIREOLEFIGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClI/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-[chloro-(3-iodophenyl)methyl]-1,2-dihydroacenaphthylene?
5-[chloro-(3-iodophenyl)methyl]-1,2-dihydroacenaphthylene has a molecular weight of 404.68 g/mol, XLogP of 5.87, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro-(3-iodophenyl)methyl]-1,2-dihydroacenaphthylene is sourced from PubChem (CID 114939607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).