1-ethoxy-3-(1-isocyanatocyclopropyl)benzene

C12H13NO2 — CID 105455219

IUPAC1-ethoxy-3-(1-isocyanatocyclopropyl)benzene
SMILESCCOc1cccc(C2(N=C=O)CC2)c1
InChIInChI=1S/C12H13NO2/c1-2-15-11-5-3-4-10(8-11)12(6-7-12)13-9-14/h3-5,8H,2,6-7H2,1H3
InChIKeyZCSXWGFKTMLQQY-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.41
Rot. Bonds4

About 1-ethoxy-3-(1-isocyanatocyclopropyl)benzene

1-ethoxy-3-(1-isocyanatocyclopropyl)benzene (PubChem CID 105455219) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 1-ethoxy-3-(1-isocyanatocyclopropyl)benzene.

Molecular Properties

Compound Name1-ethoxy-3-(1-isocyanatocyclopropyl)benzene
PubChem CID105455219
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name1-ethoxy-3-(1-isocyanatocyclopropyl)benzene
SMILESCCOc1cccc(C2(N=C=O)CC2)c1
InChIInChI=1S/C12H13NO2/c1-2-15-11-5-3-4-10(8-11)12(6-7-12)13-9-14/h3-5,8H,2,6-7H2,1H3
InChIKeyZCSXWGFKTMLQQY-UHFFFAOYSA-N
XLogP2.41
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.41
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-(3-ethoxyphenyl)cyclopentan-1-amine
CID 79420806
1-(1-isocyanatocyclopentyl)-3-pentan-3-ylbenzene
CID 117397159
2-[3-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-1-ol
CID 117112521
1-ethyl-3-(1-isocyanatocyclopropyl)-5-methoxybenzene
CID 117309297
1-(1-isocyanatocyclobutyl)-3-methylsulfanylbenzene
CID 117312875
1-(1-isocyanatocyclobutyl)-3-(2-methoxypropyl)benzene
CID 117113006
2-bromo-1-butan-2-yl-4-(1-isocyanatocyclopropyl)benzene
CID 117474514
1-(1-isocyanatocyclobutyl)-3-phenylbenzene
CID 117376590
1-(3-ethoxyphenyl)-2,2-dimethylcyclohexan-1-ol;hydrochloride
CID 67640778
1-[3-(3-ethoxyphenyl)phenyl]cyclopropane-1-carbonitrile
CID 169409151
8-(3-chlorophenyl)-8-isocyanato-1,4-dioxaspiro[4.5]decane
CID 12595576
2-(1-isocyanatocyclopropyl)-1,3-dimethoxybenzene
CID 117312016

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-3-(1-isocyanatocyclopropyl)benzene?
The IUPAC name of 1-ethoxy-3-(1-isocyanatocyclopropyl)benzene (CID 105455219) is 1-ethoxy-3-(1-isocyanatocyclopropyl)benzene.
What is the SMILES notation for 1-ethoxy-3-(1-isocyanatocyclopropyl)benzene?
The canonical SMILES for 1-ethoxy-3-(1-isocyanatocyclopropyl)benzene is CCOc1cccc(C2(N=C=O)CC2)c1.
What is the InChIKey of 1-ethoxy-3-(1-isocyanatocyclopropyl)benzene?
The InChIKey is ZCSXWGFKTMLQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-2-15-11-5-3-4-10(8-11)12(6-7-12)13-9-14/h3-5,8H,2,6-7H2,1H3.
What are the key properties of 1-ethoxy-3-(1-isocyanatocyclopropyl)benzene?
1-ethoxy-3-(1-isocyanatocyclopropyl)benzene has a molecular weight of 203.24 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-3-(1-isocyanatocyclopropyl)benzene is sourced from PubChem (CID 105455219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).