2-chloro-5-fluoro-1-(1-isocyanatocyclopropyl)-3-methoxybenzene

C11H9ClFNO2 — CID 117356009

IUPAC2-chloro-5-fluoro-1-(1-isocyanatocyclopropyl)-3-methoxybenzene
SMILESCOc1cc(F)cc(C2(N=C=O)CC2)c1Cl
InChIInChI=1S/C11H9ClFNO2/c1-16-9-5-7(13)4-8(10(9)12)11(2-3-11)14-6-15/h4-5H,2-3H2,1H3
InChIKeyVBSZYHAUGYGMJG-UHFFFAOYSA-N
MW241.65 g/mol
LogP2.81
Rot. Bonds3

About 2-chloro-5-fluoro-1-(1-isocyanatocyclopropyl)-3-methoxybenzene

2-chloro-5-fluoro-1-(1-isocyanatocyclopropyl)-3-methoxybenzene (PubChem CID 117356009) has the molecular formula C11H9ClFNO2 and a molecular weight of 241.65 g/mol. Its IUPAC name is 2-chloro-5-fluoro-1-(1-isocyanatocyclopropyl)-3-methoxybenzene.

Molecular Properties

Compound Name2-chloro-5-fluoro-1-(1-isocyanatocyclopropyl)-3-methoxybenzene
PubChem CID117356009
Molecular FormulaC11H9ClFNO2
Molecular Weight241.65 g/mol
Exact Mass241.03
IUPAC Name2-chloro-5-fluoro-1-(1-isocyanatocyclopropyl)-3-methoxybenzene
SMILESCOc1cc(F)cc(C2(N=C=O)CC2)c1Cl
InChIInChI=1S/C11H9ClFNO2/c1-16-9-5-7(13)4-8(10(9)12)11(2-3-11)14-6-15/h4-5H,2-3H2,1H3
InChIKeyVBSZYHAUGYGMJG-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

4-fluoro-1-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 84779381
1-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 84801136
2-chloro-5-(1-isocyanatocyclopropyl)-1-methoxy-3-methylbenzene
CID 84798870
1-fluoro-5-(1-isocyanatocyclopropyl)-2-methoxy-4-methylbenzene
CID 84787809
1-fluoro-2-(1-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene
CID 84787812
3-chloro-2-fluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117392050
1-chloro-4-fluoro-5-(1-isocyanatocyclopentyl)-2-methoxybenzene
CID 117427228
3-chloro-2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxybenzene
CID 117427239
1-chloro-2,3-difluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 117403183
1-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethoxy-4-methylbenzene
CID 117380659
4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117348075
5-fluoro-1-(1-isocyanatocyclopentyl)-2-methoxy-3-methylsulfanylbenzene
CID 117451556

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-1-(1-isocyanatocyclopropyl)-3-methoxybenzene?
The IUPAC name of 2-chloro-5-fluoro-1-(1-isocyanatocyclopropyl)-3-methoxybenzene (CID 117356009) is 2-chloro-5-fluoro-1-(1-isocyanatocyclopropyl)-3-methoxybenzene.
What is the SMILES notation for 2-chloro-5-fluoro-1-(1-isocyanatocyclopropyl)-3-methoxybenzene?
The canonical SMILES for 2-chloro-5-fluoro-1-(1-isocyanatocyclopropyl)-3-methoxybenzene is COc1cc(F)cc(C2(N=C=O)CC2)c1Cl.
What is the InChIKey of 2-chloro-5-fluoro-1-(1-isocyanatocyclopropyl)-3-methoxybenzene?
The InChIKey is VBSZYHAUGYGMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFNO2/c1-16-9-5-7(13)4-8(10(9)12)11(2-3-11)14-6-15/h4-5H,2-3H2,1H3.
What are the key properties of 2-chloro-5-fluoro-1-(1-isocyanatocyclopropyl)-3-methoxybenzene?
2-chloro-5-fluoro-1-(1-isocyanatocyclopropyl)-3-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 2-chloro-5-fluoro-1-(1-isocyanatocyclopropyl)-3-methoxybenzene is sourced from PubChem (CID 117356009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).