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

C12H10FNO4 — CID 117380373

IUPAC4-fluoro-6-(1-isocyanatocyclopropyl)-5-methoxy-1,3-benzodioxole
SMILESCOc1c(C2(N=C=O)CC2)cc2c(c1F)OCO2
InChIInChI=1S/C12H10FNO4/c1-16-10-7(12(2-3-12)14-5-15)4-8-11(9(10)13)18-6-17-8/h4H,2-3,6H2,1H3
InChIKeyQLOTZMQFLXMKBZ-UHFFFAOYSA-N
MW251.21 g/mol
LogP1.89
Rot. Bonds3

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

4-fluoro-6-(1-isocyanatocyclopropyl)-5-methoxy-1,3-benzodioxole (PubChem CID 117380373) has the molecular formula C12H10FNO4 and a molecular weight of 251.21 g/mol. Its IUPAC name is 4-fluoro-6-(1-isocyanatocyclopropyl)-5-methoxy-1,3-benzodioxole.

Molecular Properties

Compound Name4-fluoro-6-(1-isocyanatocyclopropyl)-5-methoxy-1,3-benzodioxole
PubChem CID117380373
Molecular FormulaC12H10FNO4
Molecular Weight251.21 g/mol
Exact Mass251.06
IUPAC Name4-fluoro-6-(1-isocyanatocyclopropyl)-5-methoxy-1,3-benzodioxole
SMILESCOc1c(C2(N=C=O)CC2)cc2c(c1F)OCO2
InChIInChI=1S/C12H10FNO4/c1-16-10-7(12(2-3-12)14-5-15)4-8-11(9(10)13)18-6-17-8/h4H,2-3,6H2,1H3
InChIKeyQLOTZMQFLXMKBZ-UHFFFAOYSA-N
XLogP1.89
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chloro-5-fluoro-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole
CID 117392006
1-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)cyclopropan-1-ol
CID 117324895
6-(1-isocyanatocyclopropyl)-4,5-dimethyl-1,3-benzodioxole
CID 117333978
1-chloro-2,3-difluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 117403183
[1-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)cyclohexyl]methanamine
CID 117451462
5-(1,1-difluoroethyl)-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole
CID 117421161
4-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117333934
6-(1-isocyanatocyclobutyl)-4-methoxy-1,3-benzodioxole
CID 117369778
1-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethoxy-4-methylbenzene
CID 117380659
6-(1-isocyanatocyclopropyl)-4-methyl-1,3-benzodioxole
CID 117309059
6-(1-isocyanatocyclopropyl)-5-methoxy-2,3-dihydro-1-benzofuran
CID 117333993
4-chloro-5-ethyl-6-(1-isocyanatocyclobutyl)-1,3-benzodioxole
CID 117448713

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-(1-isocyanatocyclopropyl)-5-methoxy-1,3-benzodioxole?
The IUPAC name of 4-fluoro-6-(1-isocyanatocyclopropyl)-5-methoxy-1,3-benzodioxole (CID 117380373) is 4-fluoro-6-(1-isocyanatocyclopropyl)-5-methoxy-1,3-benzodioxole.
What is the SMILES notation for 4-fluoro-6-(1-isocyanatocyclopropyl)-5-methoxy-1,3-benzodioxole?
The canonical SMILES for 4-fluoro-6-(1-isocyanatocyclopropyl)-5-methoxy-1,3-benzodioxole is COc1c(C2(N=C=O)CC2)cc2c(c1F)OCO2.
What is the InChIKey of 4-fluoro-6-(1-isocyanatocyclopropyl)-5-methoxy-1,3-benzodioxole?
The InChIKey is QLOTZMQFLXMKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO4/c1-16-10-7(12(2-3-12)14-5-15)4-8-11(9(10)13)18-6-17-8/h4H,2-3,6H2,1H3.
What are the key properties of 4-fluoro-6-(1-isocyanatocyclopropyl)-5-methoxy-1,3-benzodioxole?
4-fluoro-6-(1-isocyanatocyclopropyl)-5-methoxy-1,3-benzodioxole has a molecular weight of 251.21 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6-(1-isocyanatocyclopropyl)-5-methoxy-1,3-benzodioxole is sourced from PubChem (CID 117380373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).