2-chloro-1-fluoro-3-(1-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene

C12H11ClFNO2 — CID 117392075

IUPAC2-chloro-1-fluoro-3-(1-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene
SMILESCOc1c(C)cc(F)c(Cl)c1C1(N=C=O)CC1
InChIInChI=1S/C12H11ClFNO2/c1-7-5-8(14)10(13)9(11(7)17-2)12(3-4-12)15-6-16/h5H,3-4H2,1-2H3
InChIKeyOZACKNADYUIUIQ-UHFFFAOYSA-N
MW255.68 g/mol
LogP3.12
Rot. Bonds3

About 2-chloro-1-fluoro-3-(1-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene

2-chloro-1-fluoro-3-(1-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene (PubChem CID 117392075) has the molecular formula C12H11ClFNO2 and a molecular weight of 255.68 g/mol. Its IUPAC name is 2-chloro-1-fluoro-3-(1-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene.

Molecular Properties

Compound Name2-chloro-1-fluoro-3-(1-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene
PubChem CID117392075
Molecular FormulaC12H11ClFNO2
Molecular Weight255.68 g/mol
Exact Mass255.05
IUPAC Name2-chloro-1-fluoro-3-(1-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene
SMILESCOc1c(C)cc(F)c(Cl)c1C1(N=C=O)CC1
InChIInChI=1S/C12H11ClFNO2/c1-7-5-8(14)10(13)9(11(7)17-2)12(3-4-12)15-6-16/h5H,3-4H2,1-2H3
InChIKeyOZACKNADYUIUIQ-UHFFFAOYSA-N
XLogP3.12
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.68
LogP ≤ 53.12
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-chloro-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxyphenol
CID 117431844
1-fluoro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxy-5-methylbenzene
CID 117447718
1-chloro-5-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117456022
1-chloro-2-(1-isocyanatocyclopentyl)-4-methoxy-3,5-dimethylbenzene
CID 117448869
1-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethoxy-4-methylbenzene
CID 117380659
1-fluoro-2-(1-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene
CID 84787812
4-(1-isocyanatocyclopropyl)-1,2-dimethoxy-3,5-dimethylbenzene
CID 117370441
1-fluoro-3-(1-isocyanatocyclopropyl)-4,5-dimethoxy-2,6-dimethylbenzene
CID 117416864
2,4-difluoro-3-(1-isocyanatocyclopropyl)-1,5-dimethylbenzene
CID 84788887
1-chloro-2,3-difluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 117403183
2-chloro-4-(1-isocyanatocyclopropyl)-1,3,5-trimethylbenzene
CID 84797839
3-fluoro-2-(1-isocyanatocyclopropyl)-1-methoxy-4-methylbenzene
CID 84787808

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-fluoro-3-(1-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene?
The IUPAC name of 2-chloro-1-fluoro-3-(1-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene (CID 117392075) is 2-chloro-1-fluoro-3-(1-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene.
What is the SMILES notation for 2-chloro-1-fluoro-3-(1-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene?
The canonical SMILES for 2-chloro-1-fluoro-3-(1-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene is COc1c(C)cc(F)c(Cl)c1C1(N=C=O)CC1.
What is the InChIKey of 2-chloro-1-fluoro-3-(1-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene?
The InChIKey is OZACKNADYUIUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO2/c1-7-5-8(14)10(13)9(11(7)17-2)12(3-4-12)15-6-16/h5H,3-4H2,1-2H3.
What are the key properties of 2-chloro-1-fluoro-3-(1-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene?
2-chloro-1-fluoro-3-(1-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene has a molecular weight of 255.68 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-fluoro-3-(1-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene is sourced from PubChem (CID 117392075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).