(5-iodo-1,3-dioxobenzo[de]isoquinolin-4-yl) acetate

C14H8INO4 — CID 70270791

IUPAC(5-iodo-1,3-dioxobenzo[de]isoquinolin-4-yl) acetate
SMILESCC(=O)Oc1c(I)cc2cccc3c2c1C(=O)NC3=O
InChIInChI=1S/C14H8INO4/c1-6(17)20-12-9(15)5-7-3-2-4-8-10(7)11(12)14(19)16-13(8)18/h2-5H,1H3,(H,16,18,19)
InChIKeyQLMHLFBCZNZWKG-UHFFFAOYSA-N
MW381.13 g/mol
LogP2.25
Rot. Bonds1

About (5-iodo-1,3-dioxobenzo[de]isoquinolin-4-yl) acetate

(5-iodo-1,3-dioxobenzo[de]isoquinolin-4-yl) acetate (PubChem CID 70270791) has the molecular formula C14H8INO4 and a molecular weight of 381.13 g/mol. Its IUPAC name is (5-iodo-1,3-dioxobenzo[de]isoquinolin-4-yl) acetate.

Molecular Properties

Compound Name(5-iodo-1,3-dioxobenzo[de]isoquinolin-4-yl) acetate
PubChem CID70270791
Molecular FormulaC14H8INO4
Molecular Weight381.13 g/mol
Exact Mass380.95
IUPAC Name(5-iodo-1,3-dioxobenzo[de]isoquinolin-4-yl) acetate
SMILESCC(=O)Oc1c(I)cc2cccc3c2c1C(=O)NC3=O
InChIInChI=1S/C14H8INO4/c1-6(17)20-12-9(15)5-7-3-2-4-8-10(7)11(12)14(19)16-13(8)18/h2-5H,1H3,(H,16,18,19)
InChIKeyQLMHLFBCZNZWKG-UHFFFAOYSA-N
XLogP2.25
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.13
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-acetylbenzo[de]isoquinoline-1,3-dione
CID 66889339
(3-iodo-2-methylnaphthalen-1-yl) acetate
CID 118556797
benzo[de]isoquinoline-1,3-dione;nickel
CID 175169723
(1,3-dioxobenzo[de]isoquinolin-4-yl) thiohypochlorite
CID 88812913
(2,3-diacetyloxy-4-hydroxy-5-oxobenzo[7]annulen-6-yl) acetate
CID 71505385
4,5-bis[4-(N-phenylanilino)phenyl]benzo[de]isoquinoline-1,3-dione
CID 174974437
4-(2-aminophenyl)benzo[de]isoquinoline-1,3-dione
CID 68917144
N-benzyl-N-methyl-1,3-dioxobenzo[de]isoquinoline-4-carboxamide
CID 174821578
2-(1,3-dioxobenzo[de]isoquinolin-4-yl)benzo[de]isoquinoline-1,3-dione
CID 54485073
4-methoxybenzo[f]isoindole-1,3-dione
CID 11775900
4-(3-trimethoxysilylpropyl)benzo[de]isoquinoline-1,3-dione
CID 22630477
6-iodo-1H-benzo[cd]indol-2-one
CID 626440

Frequently Asked Questions

What is the IUPAC name of (5-iodo-1,3-dioxobenzo[de]isoquinolin-4-yl) acetate?
The IUPAC name of (5-iodo-1,3-dioxobenzo[de]isoquinolin-4-yl) acetate (CID 70270791) is (5-iodo-1,3-dioxobenzo[de]isoquinolin-4-yl) acetate.
What is the SMILES notation for (5-iodo-1,3-dioxobenzo[de]isoquinolin-4-yl) acetate?
The canonical SMILES for (5-iodo-1,3-dioxobenzo[de]isoquinolin-4-yl) acetate is CC(=O)Oc1c(I)cc2cccc3c2c1C(=O)NC3=O.
What is the InChIKey of (5-iodo-1,3-dioxobenzo[de]isoquinolin-4-yl) acetate?
The InChIKey is QLMHLFBCZNZWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8INO4/c1-6(17)20-12-9(15)5-7-3-2-4-8-10(7)11(12)14(19)16-13(8)18/h2-5H,1H3,(H,16,18,19).
What are the key properties of (5-iodo-1,3-dioxobenzo[de]isoquinolin-4-yl) acetate?
(5-iodo-1,3-dioxobenzo[de]isoquinolin-4-yl) acetate has a molecular weight of 381.13 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-iodo-1,3-dioxobenzo[de]isoquinolin-4-yl) acetate is sourced from PubChem (CID 70270791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).