1-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene

C11H9ClFNO2 — CID 84801136

IUPAC1-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene
SMILESCOc1cc(F)c(Cl)cc1C1(N=C=O)CC1
InChIInChI=1S/C11H9ClFNO2/c1-16-10-5-9(13)8(12)4-7(10)11(2-3-11)14-6-15/h4-5H,2-3H2,1H3
InChIKeyUVIPRBSMZIIOFU-UHFFFAOYSA-N
MW241.65 g/mol
LogP2.81
Rot. Bonds3

About 1-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene

1-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene (PubChem CID 84801136) has the molecular formula C11H9ClFNO2 and a molecular weight of 241.65 g/mol. Its IUPAC name is 1-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene.

Molecular Properties

Compound Name1-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene
PubChem CID84801136
Molecular FormulaC11H9ClFNO2
Molecular Weight241.65 g/mol
Exact Mass241.03
IUPAC Name1-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene
SMILESCOc1cc(F)c(Cl)cc1C1(N=C=O)CC1
InChIInChI=1S/C11H9ClFNO2/c1-16-10-5-9(13)8(12)4-7(10)11(2-3-11)14-6-15/h4-5H,2-3H2,1H3
InChIKeyUVIPRBSMZIIOFU-UHFFFAOYSA-N
XLogP2.81
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.65
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-fluoro-5-(1-isocyanatocyclopentyl)-2-methoxybenzene
CID 117427228
1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375926
1-chloro-2,3-difluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 117403183
2-chloro-5-fluoro-1-(1-isocyanatocyclopropyl)-3-methoxybenzene
CID 117356009
1-chloro-4-ethoxy-5-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 117422754
4-fluoro-1-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 84779381
1-chloro-2,4-difluoro-5-(1-isocyanatocyclobutyl)benzene
CID 117361034
1,4-dichloro-2-fluoro-5-(1-isocyanatocyclopentyl)benzene
CID 117437469
1-fluoro-5-(1-isocyanatocyclopropyl)-2-methoxy-4-methylbenzene
CID 84787809
1-fluoro-2-(1-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene
CID 84787812
4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117348075
1-ethyl-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene
CID 117370449

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene?
The IUPAC name of 1-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene (CID 84801136) is 1-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene.
What is the SMILES notation for 1-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene?
The canonical SMILES for 1-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene is COc1cc(F)c(Cl)cc1C1(N=C=O)CC1.
What is the InChIKey of 1-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene?
The InChIKey is UVIPRBSMZIIOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFNO2/c1-16-10-5-9(13)8(12)4-7(10)11(2-3-11)14-6-15/h4-5H,2-3H2,1H3.
What are the key properties of 1-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene?
1-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene has a molecular weight of 241.65 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene is sourced from PubChem (CID 84801136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).