1-ethoxy-2-isocyanatopropane

C6H11NO2 — CID 63109852

IUPAC1-ethoxy-2-isocyanatopropane
SMILESCCOCC(C)N=C=O
InChIInChI=1S/C6H11NO2/c1-3-9-4-6(2)7-5-8/h6H,3-4H2,1-2H3
InChIKeyPDJILRMQCFYZBA-UHFFFAOYSA-N
MW129.16 g/mol
LogP0.75
Rot. Bonds4

About 1-ethoxy-2-isocyanatopropane

1-ethoxy-2-isocyanatopropane (PubChem CID 63109852) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is 1-ethoxy-2-isocyanatopropane.

Molecular Properties

Compound Name1-ethoxy-2-isocyanatopropane
PubChem CID63109852
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name1-ethoxy-2-isocyanatopropane
SMILESCCOCC(C)N=C=O
InChIInChI=1S/C6H11NO2/c1-3-9-4-6(2)7-5-8/h6H,3-4H2,1-2H3
InChIKeyPDJILRMQCFYZBA-UHFFFAOYSA-N
XLogP0.75
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 50.75
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-bis(2-isocyanatopropoxy)-2,2-bis(2-isocyanatopropoxymethyl)propane
CID 137476685
1-ethoxypropan-2-ylphosphane
CID 89068231
2-isocyanato-3-methylpentane
CID 63109842
2-(2-isocyanatopropoxy)-1,3-dimethylbenzene
CID 86004687
(2R)-1,2-diethoxypropane
CID 92973991
2-(2,2-diisocyanatoethoxy)-1,1-diisocyanatoethane
CID 57304051
1,3-diisocyanatobutane
CID 22019922
1,3-diethoxy-2-nitrosopropane
CID 123346584
3-ethoxy-2-methylpropan-1-amine
CID 43175050
1-chloro-4-isocyanatopentane
CID 158579736
(3S)-4-ethoxy-3-methylbutanoic acid
CID 59960254
1,4-diethoxy-2-methylbutane
CID 59899860

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2-isocyanatopropane?
The IUPAC name of 1-ethoxy-2-isocyanatopropane (CID 63109852) is 1-ethoxy-2-isocyanatopropane.
What is the SMILES notation for 1-ethoxy-2-isocyanatopropane?
The canonical SMILES for 1-ethoxy-2-isocyanatopropane is CCOCC(C)N=C=O.
What is the InChIKey of 1-ethoxy-2-isocyanatopropane?
The InChIKey is PDJILRMQCFYZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2/c1-3-9-4-6(2)7-5-8/h6H,3-4H2,1-2H3.
What are the key properties of 1-ethoxy-2-isocyanatopropane?
1-ethoxy-2-isocyanatopropane has a molecular weight of 129.16 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2-isocyanatopropane is sourced from PubChem (CID 63109852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).