(2-oxo-1,3-dihydroinden-4-yl) 2-iodobutanoate

C13H13IO3 — CID 137452806

IUPAC(2-oxo-1,3-dihydroinden-4-yl) 2-iodobutanoate
SMILESCCC(I)C(=O)Oc1cccc2c1CC(=O)C2
InChIInChI=1S/C13H13IO3/c1-2-11(14)13(16)17-12-5-3-4-8-6-9(15)7-10(8)12/h3-5,11H,2,6-7H2,1H3
InChIKeyALRJLBLOIFEQLL-UHFFFAOYSA-N
MW344.15 g/mol
LogP2.47
Rot. Bonds3

About (2-oxo-1,3-dihydroinden-4-yl) 2-iodobutanoate

(2-oxo-1,3-dihydroinden-4-yl) 2-iodobutanoate (PubChem CID 137452806) has the molecular formula C13H13IO3 and a molecular weight of 344.15 g/mol. Its IUPAC name is (2-oxo-1,3-dihydroinden-4-yl) 2-iodobutanoate.

Molecular Properties

Compound Name(2-oxo-1,3-dihydroinden-4-yl) 2-iodobutanoate
PubChem CID137452806
Molecular FormulaC13H13IO3
Molecular Weight344.15 g/mol
Exact Mass343.99
IUPAC Name(2-oxo-1,3-dihydroinden-4-yl) 2-iodobutanoate
SMILESCCC(I)C(=O)Oc1cccc2c1CC(=O)C2
InChIInChI=1S/C13H13IO3/c1-2-11(14)13(16)17-12-5-3-4-8-6-9(15)7-10(8)12/h3-5,11H,2,6-7H2,1H3
InChIKeyALRJLBLOIFEQLL-UHFFFAOYSA-N
XLogP2.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.15
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxol-4-yl 2-iodobutanoate
CID 137452845
(4-hydroxynaphthalen-1-yl) 2-iodobutanoate
CID 126723618
butanoyl butanoate;8-methoxy-3,4-dihydro-1H-naphthalen-2-one
CID 158993814
[2-(2-ethylbutanoyloxy)phenyl] 2-ethylbutanoate
CID 118108382
bis(9H-fluoren-1-yl) (2R,3R)-2,3-dihydroxybutanedioate
CID 101363551
8-methoxy-3,4-dihydro-1H-naphthalen-2-one
CID 4136021
(3-oxo-1,2-dihydroinden-1-yl) 2-iodobutanoate
CID 137452937
8-(methoxymethoxy)-3,4-dihydro-1H-naphthalen-2-one
CID 158378685
4-O-(9H-fluoren-1-yl) 1-O-methyl 2-aminobutanedioate
CID 91582419
4-[2-(dipropylamino)ethyl]-1,3-dihydroinden-2-one
CID 158996425
(2-amino-3-hydroxyphenyl) pentanoate
CID 57028782
1,8-dimethoxy-9,10-dihydroanthracene
CID 12651974

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,3-dihydroinden-4-yl) 2-iodobutanoate?
The IUPAC name of (2-oxo-1,3-dihydroinden-4-yl) 2-iodobutanoate (CID 137452806) is (2-oxo-1,3-dihydroinden-4-yl) 2-iodobutanoate.
What is the SMILES notation for (2-oxo-1,3-dihydroinden-4-yl) 2-iodobutanoate?
The canonical SMILES for (2-oxo-1,3-dihydroinden-4-yl) 2-iodobutanoate is CCC(I)C(=O)Oc1cccc2c1CC(=O)C2.
What is the InChIKey of (2-oxo-1,3-dihydroinden-4-yl) 2-iodobutanoate?
The InChIKey is ALRJLBLOIFEQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IO3/c1-2-11(14)13(16)17-12-5-3-4-8-6-9(15)7-10(8)12/h3-5,11H,2,6-7H2,1H3.
What are the key properties of (2-oxo-1,3-dihydroinden-4-yl) 2-iodobutanoate?
(2-oxo-1,3-dihydroinden-4-yl) 2-iodobutanoate has a molecular weight of 344.15 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,3-dihydroinden-4-yl) 2-iodobutanoate is sourced from PubChem (CID 137452806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).