3-chloro-2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxybenzene

C13H13ClFNO2 — CID 117427239

IUPAC3-chloro-2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxybenzene
SMILESCOc1ccc(C2(N=C=O)CCCC2)c(F)c1Cl
InChIInChI=1S/C13H13ClFNO2/c1-18-10-5-4-9(12(15)11(10)14)13(16-8-17)6-2-3-7-13/h4-5H,2-3,6-7H2,1H3
InChIKeyNOWZQDOXYWPDOU-UHFFFAOYSA-N
MW269.70 g/mol
LogP3.59
Rot. Bonds3

About 3-chloro-2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxybenzene

3-chloro-2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxybenzene (PubChem CID 117427239) has the molecular formula C13H13ClFNO2 and a molecular weight of 269.70 g/mol. Its IUPAC name is 3-chloro-2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxybenzene.

Molecular Properties

Compound Name3-chloro-2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxybenzene
PubChem CID117427239
Molecular FormulaC13H13ClFNO2
Molecular Weight269.70 g/mol
Exact Mass269.06
IUPAC Name3-chloro-2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxybenzene
SMILESCOc1ccc(C2(N=C=O)CCCC2)c(F)c1Cl
InChIInChI=1S/C13H13ClFNO2/c1-18-10-5-4-9(12(15)11(10)14)13(16-8-17)6-2-3-7-13/h4-5H,2-3,6-7H2,1H3
InChIKeyNOWZQDOXYWPDOU-UHFFFAOYSA-N
XLogP3.59
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.70
LogP ≤ 53.59
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

3-chloro-2-fluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117392050
2,3-difluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117350111
2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxy-3-(methoxymethyl)benzene
CID 117447707
2-chloro-3-(1-isocyanatocyclopentyl)-1,4-dimethoxybenzene
CID 117452301
1-chloro-4-fluoro-5-(1-isocyanatocyclopentyl)-2-methoxybenzene
CID 117427228
4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117348075
1-chloro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene
CID 117452314
1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117350102
2-chloro-5-fluoro-1-(1-isocyanatocyclopropyl)-3-methoxybenzene
CID 117356009
4-fluoro-1-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 84779381
2,4-difluoro-1-(1-isocyanatocyclobutyl)-3,5-dimethoxybenzene
CID 117425985
1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375926

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxybenzene?
The IUPAC name of 3-chloro-2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxybenzene (CID 117427239) is 3-chloro-2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxybenzene.
What is the SMILES notation for 3-chloro-2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxybenzene?
The canonical SMILES for 3-chloro-2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxybenzene is COc1ccc(C2(N=C=O)CCCC2)c(F)c1Cl.
What is the InChIKey of 3-chloro-2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxybenzene?
The InChIKey is NOWZQDOXYWPDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO2/c1-18-10-5-4-9(12(15)11(10)14)13(16-8-17)6-2-3-7-13/h4-5H,2-3,6-7H2,1H3.
What are the key properties of 3-chloro-2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxybenzene?
3-chloro-2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxybenzene has a molecular weight of 269.70 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxybenzene is sourced from PubChem (CID 117427239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).