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

C14H16ClNO2 — CID 117418601

IUPAC5-chloro-1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylbenzene
SMILESCOc1cc(Cl)cc(C2(N=C=O)CCCC2)c1C
InChIInChI=1S/C14H16ClNO2/c1-10-12(7-11(15)8-13(10)18-2)14(16-9-17)5-3-4-6-14/h7-8H,3-6H2,1-2H3
InChIKeyKEHBSTDYRGKUTA-UHFFFAOYSA-N
MW265.74 g/mol
LogP3.76
Rot. Bonds3

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

5-chloro-1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylbenzene (PubChem CID 117418601) has the molecular formula C14H16ClNO2 and a molecular weight of 265.74 g/mol. Its IUPAC name is 5-chloro-1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylbenzene.

Molecular Properties

Compound Name5-chloro-1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylbenzene
PubChem CID117418601
Molecular FormulaC14H16ClNO2
Molecular Weight265.74 g/mol
Exact Mass265.09
IUPAC Name5-chloro-1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylbenzene
SMILESCOc1cc(Cl)cc(C2(N=C=O)CCCC2)c1C
InChIInChI=1S/C14H16ClNO2/c1-10-12(7-11(15)8-13(10)18-2)14(16-9-17)5-3-4-6-14/h7-8H,3-6H2,1-2H3
InChIKeyKEHBSTDYRGKUTA-UHFFFAOYSA-N
XLogP3.76
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 53.76
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-(1-isocyanatocyclobutyl)-3,5-dimethoxy-2-methylbenzene
CID 117370308
5-chloro-2-cyclopropyloxy-1-(1-isocyanatocyclopentyl)-3-methoxybenzene
CID 117492677
4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117348075
1-chloro-5-(1-isocyanatocyclobutyl)-2,3-dimethoxy-4-methylbenzene
CID 117452286
1-fluoro-5-(1-isocyanatocyclopentyl)-3-methoxy-2,4-dimethylbenzene
CID 117412624
5-chloro-2-cyclopentyloxy-1-(1-isocyanatocyclopropyl)-3-methoxybenzene
CID 117492686
1-chloro-4-fluoro-5-(1-isocyanatocyclopentyl)-2-methoxybenzene
CID 117427228
1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375926
4-tert-butyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117436315
1-chloro-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-3-methylbenzene
CID 117456025
3-chloro-2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxybenzene
CID 117427239
2-chloro-3-(1-isocyanatocyclopentyl)-1,4-dimethoxybenzene
CID 117452301

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylbenzene?
The IUPAC name of 5-chloro-1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylbenzene (CID 117418601) is 5-chloro-1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylbenzene.
What is the SMILES notation for 5-chloro-1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylbenzene?
The canonical SMILES for 5-chloro-1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylbenzene is COc1cc(Cl)cc(C2(N=C=O)CCCC2)c1C.
What is the InChIKey of 5-chloro-1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylbenzene?
The InChIKey is KEHBSTDYRGKUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO2/c1-10-12(7-11(15)8-13(10)18-2)14(16-9-17)5-3-4-6-14/h7-8H,3-6H2,1-2H3.
What are the key properties of 5-chloro-1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylbenzene?
5-chloro-1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylbenzene has a molecular weight of 265.74 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylbenzene is sourced from PubChem (CID 117418601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).