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

C11H7ClFNO3 — CID 117392006

IUPAC4-chloro-5-fluoro-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole
SMILESO=C=NC1(c2cc3c(c(Cl)c2F)OCO3)CC1
InChIInChI=1S/C11H7ClFNO3/c12-8-9(13)6(11(1-2-11)14-4-15)3-7-10(8)17-5-16-7/h3H,1-2,5H2
InChIKeyXXRKRZRZYGSTIJ-UHFFFAOYSA-N
MW255.63 g/mol
LogP2.53
Rot. Bonds2

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

4-chloro-5-fluoro-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole (PubChem CID 117392006) has the molecular formula C11H7ClFNO3 and a molecular weight of 255.63 g/mol. Its IUPAC name is 4-chloro-5-fluoro-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole.

Molecular Properties

Compound Name4-chloro-5-fluoro-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole
PubChem CID117392006
Molecular FormulaC11H7ClFNO3
Molecular Weight255.63 g/mol
Exact Mass255.01
IUPAC Name4-chloro-5-fluoro-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole
SMILESO=C=NC1(c2cc3c(c(Cl)c2F)OCO3)CC1
InChIInChI=1S/C11H7ClFNO3/c12-8-9(13)6(11(1-2-11)14-4-15)3-7-10(8)17-5-16-7/h3H,1-2,5H2
InChIKeyXXRKRZRZYGSTIJ-UHFFFAOYSA-N
XLogP2.53
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.63
LogP ≤ 52.53
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

4-fluoro-6-(1-isocyanatocyclopropyl)-5-methoxy-1,3-benzodioxole
CID 117380373
4-chloro-5-ethyl-6-(1-isocyanatocyclobutyl)-1,3-benzodioxole
CID 117448713
6-(1-isocyanatocyclopropyl)-4,5-dimethyl-1,3-benzodioxole
CID 117333978
4-chloro-5-fluoro-6-(isocyanatomethyl)-1,3-benzodioxole
CID 117331245
6-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxol-5-ol
CID 117386890
5-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxole
CID 117347940
6-fluoro-7-(1-isocyanatocyclopropyl)-4H-1,3-benzodioxine
CID 117341670
4-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117333934
5-(1,1-difluoroethyl)-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole
CID 117421161
6-(fluoromethyl)-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole
CID 117375423
6-(1-isocyanatocyclopropyl)-4-methyl-1,3-benzodioxole
CID 117309059
5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117333938

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole?
The IUPAC name of 4-chloro-5-fluoro-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole (CID 117392006) is 4-chloro-5-fluoro-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole.
What is the SMILES notation for 4-chloro-5-fluoro-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole?
The canonical SMILES for 4-chloro-5-fluoro-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole is O=C=NC1(c2cc3c(c(Cl)c2F)OCO3)CC1.
What is the InChIKey of 4-chloro-5-fluoro-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole?
The InChIKey is XXRKRZRZYGSTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClFNO3/c12-8-9(13)6(11(1-2-11)14-4-15)3-7-10(8)17-5-16-7/h3H,1-2,5H2.
What are the key properties of 4-chloro-5-fluoro-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole?
4-chloro-5-fluoro-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole has a molecular weight of 255.63 g/mol, XLogP of 2.53, 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-(1-isocyanatocyclopropyl)-1,3-benzodioxole is sourced from PubChem (CID 117392006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).