2-chloro-3-(1-isocyanatocyclopentyl)-1,4-dimethoxybenzene

C14H16ClNO3 — CID 117452301

IUPAC2-chloro-3-(1-isocyanatocyclopentyl)-1,4-dimethoxybenzene
SMILESCOc1ccc(OC)c(C2(N=C=O)CCCC2)c1Cl
InChIInChI=1S/C14H16ClNO3/c1-18-10-5-6-11(19-2)13(15)12(10)14(16-9-17)7-3-4-8-14/h5-6H,3-4,7-8H2,1-2H3
InChIKeyQZSHPNJWVNEKNU-UHFFFAOYSA-N
MW281.74 g/mol
LogP3.46
Rot. Bonds4

About 2-chloro-3-(1-isocyanatocyclopentyl)-1,4-dimethoxybenzene

2-chloro-3-(1-isocyanatocyclopentyl)-1,4-dimethoxybenzene (PubChem CID 117452301) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is 2-chloro-3-(1-isocyanatocyclopentyl)-1,4-dimethoxybenzene.

Molecular Properties

Compound Name2-chloro-3-(1-isocyanatocyclopentyl)-1,4-dimethoxybenzene
PubChem CID117452301
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name2-chloro-3-(1-isocyanatocyclopentyl)-1,4-dimethoxybenzene
SMILESCOc1ccc(OC)c(C2(N=C=O)CCCC2)c1Cl
InChIInChI=1S/C14H16ClNO3/c1-18-10-5-6-11(19-2)13(15)12(10)14(16-9-17)7-3-4-8-14/h5-6H,3-4,7-8H2,1-2H3
InChIKeyQZSHPNJWVNEKNU-UHFFFAOYSA-N
XLogP3.46
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-isocyanatocyclopentyl)-4-methoxybenzene
CID 117427239
1-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375925
3-chloro-2-fluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117392050
1-(1-isocyanatocyclopentyl)-2-methoxynaphthalene
CID 117421791
2-(1-isocyanatocyclopropyl)-1,3-dimethoxybenzene
CID 117312016
2-(1-isocyanatocyclobutyl)-1,4-dimethoxy-3-methylsulfanylbenzene
CID 117448038
2-(1-isocyanatocyclobutyl)-3-methoxy-6-methylphenol
CID 117337958
4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117348075
1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117350102
3-fluoro-2-(1-isocyanatocyclopropyl)-1-methoxy-4-methylbenzene
CID 84787808
2-(1-isocyanatocyclobutyl)-1-methoxy-3-methylsulfanylbenzene
CID 117376765
1-bromo-3-fluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117482922

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(1-isocyanatocyclopentyl)-1,4-dimethoxybenzene?
The IUPAC name of 2-chloro-3-(1-isocyanatocyclopentyl)-1,4-dimethoxybenzene (CID 117452301) is 2-chloro-3-(1-isocyanatocyclopentyl)-1,4-dimethoxybenzene.
What is the SMILES notation for 2-chloro-3-(1-isocyanatocyclopentyl)-1,4-dimethoxybenzene?
The canonical SMILES for 2-chloro-3-(1-isocyanatocyclopentyl)-1,4-dimethoxybenzene is COc1ccc(OC)c(C2(N=C=O)CCCC2)c1Cl.
What is the InChIKey of 2-chloro-3-(1-isocyanatocyclopentyl)-1,4-dimethoxybenzene?
The InChIKey is QZSHPNJWVNEKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-18-10-5-6-11(19-2)13(15)12(10)14(16-9-17)7-3-4-8-14/h5-6H,3-4,7-8H2,1-2H3.
What are the key properties of 2-chloro-3-(1-isocyanatocyclopentyl)-1,4-dimethoxybenzene?
2-chloro-3-(1-isocyanatocyclopentyl)-1,4-dimethoxybenzene has a molecular weight of 281.74 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(1-isocyanatocyclopentyl)-1,4-dimethoxybenzene is sourced from PubChem (CID 117452301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).