1-ethyl-3-(1-isocyanatocyclopropyl)-5-methoxybenzene

C13H15NO2 — CID 117309297

IUPAC1-ethyl-3-(1-isocyanatocyclopropyl)-5-methoxybenzene
SMILESCCc1cc(OC)cc(C2(N=C=O)CC2)c1
InChIInChI=1S/C13H15NO2/c1-3-10-6-11(8-12(7-10)16-2)13(4-5-13)14-9-15/h6-8H,3-5H2,1-2H3
InChIKeyRFECYQQDFKBBDU-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.58
Rot. Bonds4

About 1-ethyl-3-(1-isocyanatocyclopropyl)-5-methoxybenzene

1-ethyl-3-(1-isocyanatocyclopropyl)-5-methoxybenzene (PubChem CID 117309297) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-ethyl-3-(1-isocyanatocyclopropyl)-5-methoxybenzene.

Molecular Properties

Compound Name1-ethyl-3-(1-isocyanatocyclopropyl)-5-methoxybenzene
PubChem CID117309297
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name1-ethyl-3-(1-isocyanatocyclopropyl)-5-methoxybenzene
SMILESCCc1cc(OC)cc(C2(N=C=O)CC2)c1
InChIInChI=1S/C13H15NO2/c1-3-10-6-11(8-12(7-10)16-2)13(4-5-13)14-9-15/h6-8H,3-5H2,1-2H3
InChIKeyRFECYQQDFKBBDU-UHFFFAOYSA-N
XLogP2.58
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.58
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-3-ethyl-5-(1-isocyanatocyclopentyl)benzene
CID 117378046
1-fluoro-3-(1-isocyanatocyclobutyl)-5-methoxybenzene
CID 117315387
1-(1-isocyanatocyclopentyl)-3-methoxy-5-(trifluoromethyl)benzene
CID 117459268
1-ethoxy-3-(1-isocyanatocyclopropyl)benzene
CID 105455219
1-ethyl-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene
CID 117370449
5-(1-isocyanatocyclopropyl)-1,2,3-trimethylbenzene
CID 117290187
4-ethyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 82085814
2-chloro-5-(1-isocyanatocyclopropyl)-1-methoxy-3-methylbenzene
CID 84798870
4-(1-isocyanatocyclobutyl)-2,6-dimethoxyaniline
CID 117373591
1-tert-butyl-3-(1-isocyanatocyclopropyl)-2,5-dimethoxybenzene
CID 117440481
2-bromo-5-(1-isocyanatocyclopropyl)-1,3-dimethylbenzene
CID 84807798
1-chloro-2-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 117321017

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1-isocyanatocyclopropyl)-5-methoxybenzene?
The IUPAC name of 1-ethyl-3-(1-isocyanatocyclopropyl)-5-methoxybenzene (CID 117309297) is 1-ethyl-3-(1-isocyanatocyclopropyl)-5-methoxybenzene.
What is the SMILES notation for 1-ethyl-3-(1-isocyanatocyclopropyl)-5-methoxybenzene?
The canonical SMILES for 1-ethyl-3-(1-isocyanatocyclopropyl)-5-methoxybenzene is CCc1cc(OC)cc(C2(N=C=O)CC2)c1.
What is the InChIKey of 1-ethyl-3-(1-isocyanatocyclopropyl)-5-methoxybenzene?
The InChIKey is RFECYQQDFKBBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-3-10-6-11(8-12(7-10)16-2)13(4-5-13)14-9-15/h6-8H,3-5H2,1-2H3.
What are the key properties of 1-ethyl-3-(1-isocyanatocyclopropyl)-5-methoxybenzene?
1-ethyl-3-(1-isocyanatocyclopropyl)-5-methoxybenzene has a molecular weight of 217.27 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1-isocyanatocyclopropyl)-5-methoxybenzene is sourced from PubChem (CID 117309297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).