1-ethyl-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene

C14H17NO3 — CID 117370449

IUPAC1-ethyl-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene
SMILESCCc1cc(C2(N=C=O)CC2)c(OC)cc1OC
InChIInChI=1S/C14H17NO3/c1-4-10-7-11(14(5-6-14)15-9-16)13(18-3)8-12(10)17-2/h7-8H,4-6H2,1-3H3
InChIKeyATCFEYKDDDMMAF-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.59
Rot. Bonds5

About 1-ethyl-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene

1-ethyl-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene (PubChem CID 117370449) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 1-ethyl-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene.

Molecular Properties

Compound Name1-ethyl-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene
PubChem CID117370449
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name1-ethyl-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene
SMILESCCc1cc(C2(N=C=O)CC2)c(OC)cc1OC
InChIInChI=1S/C14H17NO3/c1-4-10-7-11(14(5-6-14)15-9-16)13(18-3)8-12(10)17-2/h7-8H,4-6H2,1-3H3
InChIKeyATCFEYKDDDMMAF-UHFFFAOYSA-N
XLogP2.59
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.59
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

1-ethyl-4-(1-isocyanatocyclopentyl)-5-methoxy-2-methylsulfanylbenzene
CID 117470927
1-chloro-4-ethoxy-5-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 117422754
1-(1-fluoroethyl)-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene
CID 117416863
4-ethyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 82085814
1-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 84801136
4-fluoro-1-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 84779381
2-ethyl-4-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 82085813
4-tert-butyl-2-(1-isocyanatocyclopropyl)-1-methoxybenzene
CID 117365446
4-(5-ethyl-2-methoxyphenyl)-4-isocyanatooxane
CID 82090489
6-(1-isocyanatocyclopropyl)-5-methoxy-2,3-dihydro-1-benzofuran
CID 117333993
7-(1-isocyanatocyclopentyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
CID 117440090
1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375926

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene?
The IUPAC name of 1-ethyl-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene (CID 117370449) is 1-ethyl-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene.
What is the SMILES notation for 1-ethyl-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene?
The canonical SMILES for 1-ethyl-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene is CCc1cc(C2(N=C=O)CC2)c(OC)cc1OC.
What is the InChIKey of 1-ethyl-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene?
The InChIKey is ATCFEYKDDDMMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-4-10-7-11(14(5-6-14)15-9-16)13(18-3)8-12(10)17-2/h7-8H,4-6H2,1-3H3.
What are the key properties of 1-ethyl-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene?
1-ethyl-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene has a molecular weight of 247.29 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene is sourced from PubChem (CID 117370449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).