4-chloro-5-fluoro-6-(isocyanatomethyl)-1,3-benzodioxole

C9H5ClFNO3 — CID 117331245

IUPAC4-chloro-5-fluoro-6-(isocyanatomethyl)-1,3-benzodioxole
SMILESO=C=NCc1cc2c(c(Cl)c1F)OCO2
InChIInChI=1S/C9H5ClFNO3/c10-7-8(11)5(2-12-3-13)1-6-9(7)15-4-14-6/h1H,2,4H2
InChIKeyORPXBQJMXHJAOD-UHFFFAOYSA-N
MW229.59 g/mol
LogP2.04
Rot. Bonds2

About 4-chloro-5-fluoro-6-(isocyanatomethyl)-1,3-benzodioxole

4-chloro-5-fluoro-6-(isocyanatomethyl)-1,3-benzodioxole (PubChem CID 117331245) has the molecular formula C9H5ClFNO3 and a molecular weight of 229.59 g/mol. Its IUPAC name is 4-chloro-5-fluoro-6-(isocyanatomethyl)-1,3-benzodioxole.

Molecular Properties

Compound Name4-chloro-5-fluoro-6-(isocyanatomethyl)-1,3-benzodioxole
PubChem CID117331245
Molecular FormulaC9H5ClFNO3
Molecular Weight229.59 g/mol
Exact Mass228.99
IUPAC Name4-chloro-5-fluoro-6-(isocyanatomethyl)-1,3-benzodioxole
SMILESO=C=NCc1cc2c(c(Cl)c1F)OCO2
InChIInChI=1S/C9H5ClFNO3/c10-7-8(11)5(2-12-3-13)1-6-9(7)15-4-14-6/h1H,2,4H2
InChIKeyORPXBQJMXHJAOD-UHFFFAOYSA-N
XLogP2.04
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.59
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

6-bromo-4-(isocyanatomethyl)-1,3-benzodioxole
CID 117393143
4-chloro-5-fluoro-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole
CID 117392006
3-chloro-1,2,4-trifluoro-5-(isocyanatomethyl)benzene
CID 117114804
1-[(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-ol
CID 117363608
4-(isocyanatomethyl)-6-methoxy-1,3-benzodioxole
CID 117295438
6-chloro-7-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117351753
7-chloro-4-ethyl-5-(isocyanatomethyl)-1,3-benzodioxole
CID 117351760
4-bromo-5-(isocyanatomethyl)-1,3-benzodioxole
CID 117393139
5-(isocyanatomethyl)-6-propan-2-yl-1,3-benzodioxole
CID 117311969
2-[(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine
CID 117397554
2-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile
CID 84791663
6-chloro-5-(isocyanatomethyl)-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117355985

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-6-(isocyanatomethyl)-1,3-benzodioxole?
The IUPAC name of 4-chloro-5-fluoro-6-(isocyanatomethyl)-1,3-benzodioxole (CID 117331245) is 4-chloro-5-fluoro-6-(isocyanatomethyl)-1,3-benzodioxole.
What is the SMILES notation for 4-chloro-5-fluoro-6-(isocyanatomethyl)-1,3-benzodioxole?
The canonical SMILES for 4-chloro-5-fluoro-6-(isocyanatomethyl)-1,3-benzodioxole is O=C=NCc1cc2c(c(Cl)c1F)OCO2.
What is the InChIKey of 4-chloro-5-fluoro-6-(isocyanatomethyl)-1,3-benzodioxole?
The InChIKey is ORPXBQJMXHJAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClFNO3/c10-7-8(11)5(2-12-3-13)1-6-9(7)15-4-14-6/h1H,2,4H2.
What are the key properties of 4-chloro-5-fluoro-6-(isocyanatomethyl)-1,3-benzodioxole?
4-chloro-5-fluoro-6-(isocyanatomethyl)-1,3-benzodioxole has a molecular weight of 229.59 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-6-(isocyanatomethyl)-1,3-benzodioxole is sourced from PubChem (CID 117331245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).