1-ethoxy-3-isocyanopropane

C6H11NO — CID 3902623

IUPAC1-ethoxy-3-isocyanopropane
SMILES[C-]#[N+]CCCOCC
InChIInChI=1S/C6H11NO/c1-3-8-6-4-5-7-2/h3-6H2,1H3
InChIKeyRSDRTXPFZPAIPS-UHFFFAOYSA-N
MW113.16 g/mol
LogP1.33
Rot. Bonds4

About 1-ethoxy-3-isocyanopropane

1-ethoxy-3-isocyanopropane (PubChem CID 3902623) has the molecular formula C6H11NO and a molecular weight of 113.16 g/mol. Its IUPAC name is 1-ethoxy-3-isocyanopropane.

Molecular Properties

Compound Name1-ethoxy-3-isocyanopropane
PubChem CID3902623
Molecular FormulaC6H11NO
Molecular Weight113.16 g/mol
Exact Mass113.08
IUPAC Name1-ethoxy-3-isocyanopropane
SMILES[C-]#[N+]CCCOCC
InChIInChI=1S/C6H11NO/c1-3-8-6-4-5-7-2/h3-6H2,1H3
InChIKeyRSDRTXPFZPAIPS-UHFFFAOYSA-N
XLogP1.33
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-3-isocyanopropane?
The IUPAC name of 1-ethoxy-3-isocyanopropane (CID 3902623) is 1-ethoxy-3-isocyanopropane.
What is the SMILES notation for 1-ethoxy-3-isocyanopropane?
The canonical SMILES for 1-ethoxy-3-isocyanopropane is [C-]#[N+]CCCOCC.
What is the InChIKey of 1-ethoxy-3-isocyanopropane?
The InChIKey is RSDRTXPFZPAIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO/c1-3-8-6-4-5-7-2/h3-6H2,1H3.
What are the key properties of 1-ethoxy-3-isocyanopropane?
1-ethoxy-3-isocyanopropane has a molecular weight of 113.16 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-3-isocyanopropane is sourced from PubChem (CID 3902623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).