prop-2-enyl N-[2-iodo-2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate

C14H16INO5 — CID 175078872

IUPACprop-2-enyl N-[2-iodo-2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate
SMILESC=CCOC(=O)NCC(I)c1cc(OC)c2c(c1)OCO2
InChIInChI=1S/C14H16INO5/c1-3-4-19-14(17)16-7-10(15)9-5-11(18-2)13-12(6-9)20-8-21-13/h3,5-6,10H,1,4,7-8H2,2H3,(H,16,17)
InChIKeyYJZCHBQNMKDBIG-UHFFFAOYSA-N
MW405.19 g/mol
LogP2.81
Rot. Bonds6

About prop-2-enyl N-[2-iodo-2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate

prop-2-enyl N-[2-iodo-2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate (PubChem CID 175078872) has the molecular formula C14H16INO5 and a molecular weight of 405.19 g/mol. Its IUPAC name is prop-2-enyl N-[2-iodo-2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[2-iodo-2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate
PubChem CID175078872
Molecular FormulaC14H16INO5
Molecular Weight405.19 g/mol
Exact Mass405.01
IUPAC Nameprop-2-enyl N-[2-iodo-2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate
SMILESC=CCOC(=O)NCC(I)c1cc(OC)c2c(c1)OCO2
InChIInChI=1S/C14H16INO5/c1-3-4-19-14(17)16-7-10(15)9-5-11(18-2)13-12(6-9)20-8-21-13/h3,5-6,10H,1,4,7-8H2,2H3,(H,16,17)
InChIKeyYJZCHBQNMKDBIG-UHFFFAOYSA-N
XLogP2.81
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.19
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N-[2-iodo-2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]acetamide
CID 175078994
N-[2,3-dihydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)propyl]acetamide
CID 170831324
(1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)but-3-en-1-amine
CID 171236136
2,3-dimethoxy-6-[(E)-2-[4-methoxy-6-[2-(prop-2-enoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoic acid
CID 175074190
methyl (3S)-3-amino-3-(7-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate
CID 171251881
(1S)-2-fluoro-1-(7-methoxy-1,3-benzodioxol-5-yl)ethanamine
CID 131312391
methyl 2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-3-oxopropanoate
CID 54020077
(1R,2S)-2-amino-1-cyclopropyl-2-(7-methoxy-1,3-benzodioxol-5-yl)ethanol
CID 171271899
(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,2-diol
CID 71408272
(1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride
CID 171236126
methyl 2,3-dimethoxy-6-[3-[4-methoxy-6-[2-(prop-2-enoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate
CID 155681563
(1R,2S)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)-5-methylhexan-2-ol;hydrochloride
CID 171266258

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[2-iodo-2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate?
The IUPAC name of prop-2-enyl N-[2-iodo-2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate (CID 175078872) is prop-2-enyl N-[2-iodo-2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[2-iodo-2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate?
The canonical SMILES for prop-2-enyl N-[2-iodo-2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate is C=CCOC(=O)NCC(I)c1cc(OC)c2c(c1)OCO2.
What is the InChIKey of prop-2-enyl N-[2-iodo-2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate?
The InChIKey is YJZCHBQNMKDBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16INO5/c1-3-4-19-14(17)16-7-10(15)9-5-11(18-2)13-12(6-9)20-8-21-13/h3,5-6,10H,1,4,7-8H2,2H3,(H,16,17).
What are the key properties of prop-2-enyl N-[2-iodo-2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate?
prop-2-enyl N-[2-iodo-2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate has a molecular weight of 405.19 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[2-iodo-2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate is sourced from PubChem (CID 175078872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).