1-chloro-2,3-difluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene

C11H8ClF2NO2 — CID 117403183

IUPAC1-chloro-2,3-difluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene
SMILESCOc1c(C2(N=C=O)CC2)cc(Cl)c(F)c1F
InChIInChI=1S/C11H8ClF2NO2/c1-17-10-6(11(2-3-11)15-5-16)4-7(12)8(13)9(10)14/h4H,2-3H2,1H3
InChIKeyVHKABXUCBSDQEA-UHFFFAOYSA-N
MW259.64 g/mol
LogP2.95
Rot. Bonds3

About 1-chloro-2,3-difluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene

1-chloro-2,3-difluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene (PubChem CID 117403183) has the molecular formula C11H8ClF2NO2 and a molecular weight of 259.64 g/mol. Its IUPAC name is 1-chloro-2,3-difluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene.

Molecular Properties

Compound Name1-chloro-2,3-difluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene
PubChem CID117403183
Molecular FormulaC11H8ClF2NO2
Molecular Weight259.64 g/mol
Exact Mass259.02
IUPAC Name1-chloro-2,3-difluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene
SMILESCOc1c(C2(N=C=O)CC2)cc(Cl)c(F)c1F
InChIInChI=1S/C11H8ClF2NO2/c1-17-10-6(11(2-3-11)15-5-16)4-7(12)8(13)9(10)14/h4H,2-3H2,1H3
InChIKeyVHKABXUCBSDQEA-UHFFFAOYSA-N
XLogP2.95
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.64
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-chloro-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-3-methylbenzene
CID 117456025
4-chloro-2-fluoro-6-(1-isocyanatocyclobutyl)-3-methoxyphenol
CID 117431843
1-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 84801136
4-fluoro-6-(1-isocyanatocyclopropyl)-5-methoxy-1,3-benzodioxole
CID 117380373
1-chloro-5-(1-isocyanatocyclobutyl)-2,3-dimethoxy-4-methylbenzene
CID 117452286
1-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethoxy-4-methylbenzene
CID 117380659
1-chloro-4-fluoro-5-(1-isocyanatocyclopentyl)-2-methoxybenzene
CID 117427228
2-chloro-5-fluoro-1-(1-isocyanatocyclopropyl)-3-methoxybenzene
CID 117356009
1-chloro-2-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 117321017
2,4-difluoro-1-(1-isocyanatocyclobutyl)-3,5-dimethoxybenzene
CID 117425985
4-chloro-6-(1-isocyanatocyclobutyl)-2-methoxy-3-methylphenol
CID 117422804
1-fluoro-4-(1-isocyanatocyclopropyl)-3-methoxy-2-methylbenzene
CID 117315366

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,3-difluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene?
The IUPAC name of 1-chloro-2,3-difluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene (CID 117403183) is 1-chloro-2,3-difluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene.
What is the SMILES notation for 1-chloro-2,3-difluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene?
The canonical SMILES for 1-chloro-2,3-difluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene is COc1c(C2(N=C=O)CC2)cc(Cl)c(F)c1F.
What is the InChIKey of 1-chloro-2,3-difluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene?
The InChIKey is VHKABXUCBSDQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF2NO2/c1-17-10-6(11(2-3-11)15-5-16)4-7(12)8(13)9(10)14/h4H,2-3H2,1H3.
What are the key properties of 1-chloro-2,3-difluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene?
1-chloro-2,3-difluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene has a molecular weight of 259.64 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,3-difluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene is sourced from PubChem (CID 117403183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).