1,3-benzodioxol-4-yl 2-iodobutanoate

C11H11IO4 — CID 137452845

IUPAC1,3-benzodioxol-4-yl 2-iodobutanoate
SMILESCCC(I)C(=O)Oc1cccc2c1OCO2
InChIInChI=1S/C11H11IO4/c1-2-7(12)11(13)16-9-5-3-4-8-10(9)15-6-14-8/h3-5,7H,2,6H2,1H3
InChIKeyGRIGNPISQSNAOP-UHFFFAOYSA-N
MW334.11 g/mol
LogP2.53
Rot. Bonds3

About 1,3-benzodioxol-4-yl 2-iodobutanoate

1,3-benzodioxol-4-yl 2-iodobutanoate (PubChem CID 137452845) has the molecular formula C11H11IO4 and a molecular weight of 334.11 g/mol. Its IUPAC name is 1,3-benzodioxol-4-yl 2-iodobutanoate.

Molecular Properties

Compound Name1,3-benzodioxol-4-yl 2-iodobutanoate
PubChem CID137452845
Molecular FormulaC11H11IO4
Molecular Weight334.11 g/mol
Exact Mass333.97
IUPAC Name1,3-benzodioxol-4-yl 2-iodobutanoate
SMILESCCC(I)C(=O)Oc1cccc2c1OCO2
InChIInChI=1S/C11H11IO4/c1-2-7(12)11(13)16-9-5-3-4-8-10(9)15-6-14-8/h3-5,7H,2,6H2,1H3
InChIKeyGRIGNPISQSNAOP-UHFFFAOYSA-N
XLogP2.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.11
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-(1,3-benzodioxol-4-yloxy)butanoic acid
CID 151190632
4-(2-butan-2-yloxyethoxy)-1,3-benzodioxole
CID 22974648
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)butanamide
CID 79023389
1-(1,3-benzodioxol-4-yl)propan-1-amine
CID 55283444
ethyl (3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2-fluoropropanoate;hydrochloride
CID 171244023
4-(1,3-benzodioxol-4-yl)but-3-en-2-one
CID 54504381
(1R)-1-(1,3-benzodioxol-4-yl)propan-1-amine;hydrochloride
CID 171205176
(1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-methylpentan-2-ol;hydrochloride
CID 171264923
2-[1,3-benzodioxol-4-ylsulfonyl(methyl)amino]-3-methylpentanoic acid
CID 154745228
propyl N-(1,3-benzodioxol-4-ylmethyl)carbamate
CID 112738825
(Z)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid
CID 45053203
(E)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid
CID 6113665

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-4-yl 2-iodobutanoate?
The IUPAC name of 1,3-benzodioxol-4-yl 2-iodobutanoate (CID 137452845) is 1,3-benzodioxol-4-yl 2-iodobutanoate.
What is the SMILES notation for 1,3-benzodioxol-4-yl 2-iodobutanoate?
The canonical SMILES for 1,3-benzodioxol-4-yl 2-iodobutanoate is CCC(I)C(=O)Oc1cccc2c1OCO2.
What is the InChIKey of 1,3-benzodioxol-4-yl 2-iodobutanoate?
The InChIKey is GRIGNPISQSNAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IO4/c1-2-7(12)11(13)16-9-5-3-4-8-10(9)15-6-14-8/h3-5,7H,2,6H2,1H3.
What are the key properties of 1,3-benzodioxol-4-yl 2-iodobutanoate?
1,3-benzodioxol-4-yl 2-iodobutanoate has a molecular weight of 334.11 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-4-yl 2-iodobutanoate is sourced from PubChem (CID 137452845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).