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

C14H15ClFNO2 — CID 117456025

IUPAC1-chloro-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-3-methylbenzene
SMILESCOc1c(C2(N=C=O)CCCC2)cc(Cl)c(F)c1C
InChIInChI=1S/C14H15ClFNO2/c1-9-12(16)11(15)7-10(13(9)19-2)14(17-8-18)5-3-4-6-14/h7H,3-6H2,1-2H3
InChIKeyOKAGWJUJNGWVEE-UHFFFAOYSA-N
MW283.73 g/mol
LogP3.90
Rot. Bonds3

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

1-chloro-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-3-methylbenzene (PubChem CID 117456025) has the molecular formula C14H15ClFNO2 and a molecular weight of 283.73 g/mol. Its IUPAC name is 1-chloro-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-3-methylbenzene.

Molecular Properties

Compound Name1-chloro-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-3-methylbenzene
PubChem CID117456025
Molecular FormulaC14H15ClFNO2
Molecular Weight283.73 g/mol
Exact Mass283.08
IUPAC Name1-chloro-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-3-methylbenzene
SMILESCOc1c(C2(N=C=O)CCCC2)cc(Cl)c(F)c1C
InChIInChI=1S/C14H15ClFNO2/c1-9-12(16)11(15)7-10(13(9)19-2)14(17-8-18)5-3-4-6-14/h7H,3-6H2,1-2H3
InChIKeyOKAGWJUJNGWVEE-UHFFFAOYSA-N
XLogP3.90
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.73
LogP ≤ 53.90
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-2,3-difluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 117403183
1-chloro-5-(1-isocyanatocyclobutyl)-2,3-dimethoxy-4-methylbenzene
CID 117452286
4-chloro-2-fluoro-6-(1-isocyanatocyclobutyl)-3-methoxyphenol
CID 117431843
1-fluoro-5-(1-isocyanatocyclopentyl)-3-methoxy-2,4-dimethylbenzene
CID 117412624
1-chloro-5-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117456022
4-chloro-6-(1-isocyanatocyclobutyl)-2-methoxy-3-methylphenol
CID 117422804
1-chloro-4-fluoro-5-(1-isocyanatocyclopentyl)-2-methoxybenzene
CID 117427228
1-bromo-5-(1-isocyanatocyclopropyl)-2,4-dimethoxy-3-methylbenzene
CID 117496755
1-chloro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene
CID 117452314
1-chloro-2-(1-isocyanatocyclopentyl)-4-methoxy-3,5-dimethylbenzene
CID 117448869
5-fluoro-1-(1-isocyanatocyclopentyl)-2-methoxy-3-methylsulfanylbenzene
CID 117451556
1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375926

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-3-methylbenzene?
The IUPAC name of 1-chloro-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-3-methylbenzene (CID 117456025) is 1-chloro-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-3-methylbenzene.
What is the SMILES notation for 1-chloro-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-3-methylbenzene?
The canonical SMILES for 1-chloro-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-3-methylbenzene is COc1c(C2(N=C=O)CCCC2)cc(Cl)c(F)c1C.
What is the InChIKey of 1-chloro-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-3-methylbenzene?
The InChIKey is OKAGWJUJNGWVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO2/c1-9-12(16)11(15)7-10(13(9)19-2)14(17-8-18)5-3-4-6-14/h7H,3-6H2,1-2H3.
What are the key properties of 1-chloro-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-3-methylbenzene?
1-chloro-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-3-methylbenzene has a molecular weight of 283.73 g/mol, XLogP of 3.90, 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-isocyanatocyclopentyl)-4-methoxy-3-methylbenzene is sourced from PubChem (CID 117456025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).