1-ethyl-3-(1-isocyanatocyclobutyl)-2-methoxybenzene

C14H17NO2 — CID 117334412

IUPAC1-ethyl-3-(1-isocyanatocyclobutyl)-2-methoxybenzene
SMILESCCc1cccc(C2(N=C=O)CCC2)c1OC
InChIInChI=1S/C14H17NO2/c1-3-11-6-4-7-12(13(11)17-2)14(15-10-16)8-5-9-14/h4,6-7H,3,5,8-9H2,1-2H3
InChIKeyZMEBZMQQRGMFIV-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.97
Rot. Bonds4

About 1-ethyl-3-(1-isocyanatocyclobutyl)-2-methoxybenzene

1-ethyl-3-(1-isocyanatocyclobutyl)-2-methoxybenzene (PubChem CID 117334412) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 1-ethyl-3-(1-isocyanatocyclobutyl)-2-methoxybenzene.

Molecular Properties

Compound Name1-ethyl-3-(1-isocyanatocyclobutyl)-2-methoxybenzene
PubChem CID117334412
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name1-ethyl-3-(1-isocyanatocyclobutyl)-2-methoxybenzene
SMILESCCc1cccc(C2(N=C=O)CCC2)c1OC
InChIInChI=1S/C14H17NO2/c1-3-11-6-4-7-12(13(11)17-2)14(15-10-16)8-5-9-14/h4,6-7H,3,5,8-9H2,1-2H3
InChIKeyZMEBZMQQRGMFIV-UHFFFAOYSA-N
XLogP2.97
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.97
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-isocyanatocyclopentyl)-2,3-dimethoxy-4-methylbenzene
CID 117407453
3-bromo-1-(1-isocyanatocyclopentyl)-2-methoxy-4-methylbenzene
CID 117494887
1-chloro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene
CID 117452314
6-(1-isocyanatocyclopentyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene
CID 117431375
2-fluoro-1-(1-isocyanatocyclopropyl)-3-(methoxymethyl)benzene
CID 117315342
1-chloro-5-(1-isocyanatocyclobutyl)-2,3-dimethoxy-4-methylbenzene
CID 117452286
2-ethoxy-1-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene
CID 117365399
1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylsulfanylbenzene
CID 117413329
4-ethyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 82085814
3-[2-(1-isocyanatocyclobutyl)-6-methoxyphenoxy]thiolane
CID 117490753
6-(1-isocyanatocyclopropyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene
CID 117360104
1-ethyl-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene
CID 117370449

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1-isocyanatocyclobutyl)-2-methoxybenzene?
The IUPAC name of 1-ethyl-3-(1-isocyanatocyclobutyl)-2-methoxybenzene (CID 117334412) is 1-ethyl-3-(1-isocyanatocyclobutyl)-2-methoxybenzene.
What is the SMILES notation for 1-ethyl-3-(1-isocyanatocyclobutyl)-2-methoxybenzene?
The canonical SMILES for 1-ethyl-3-(1-isocyanatocyclobutyl)-2-methoxybenzene is CCc1cccc(C2(N=C=O)CCC2)c1OC.
What is the InChIKey of 1-ethyl-3-(1-isocyanatocyclobutyl)-2-methoxybenzene?
The InChIKey is ZMEBZMQQRGMFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-11-6-4-7-12(13(11)17-2)14(15-10-16)8-5-9-14/h4,6-7H,3,5,8-9H2,1-2H3.
What are the key properties of 1-ethyl-3-(1-isocyanatocyclobutyl)-2-methoxybenzene?
1-ethyl-3-(1-isocyanatocyclobutyl)-2-methoxybenzene has a molecular weight of 231.29 g/mol, XLogP of 2.97, 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-isocyanatocyclobutyl)-2-methoxybenzene is sourced from PubChem (CID 117334412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).