1-isocyano-2-prop-1-enoxypropane

C7H11NO — CID 141153723

IUPAC1-isocyano-2-prop-1-enoxypropane
SMILES[C-]#[N+]CC(C)OC=CC
InChIInChI=1S/C7H11NO/c1-4-5-9-7(2)6-8-3/h4-5,7H,6H2,1-2H3
InChIKeySJZJZCPLYGXFGX-UHFFFAOYSA-N
MW125.17 g/mol
LogP1.84
Rot. Bonds3

About 1-isocyano-2-prop-1-enoxypropane

1-isocyano-2-prop-1-enoxypropane (PubChem CID 141153723) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 1-isocyano-2-prop-1-enoxypropane.

Molecular Properties

Compound Name1-isocyano-2-prop-1-enoxypropane
PubChem CID141153723
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name1-isocyano-2-prop-1-enoxypropane
SMILES[C-]#[N+]CC(C)OC=CC
InChIInChI=1S/C7H11NO/c1-4-5-9-7(2)6-8-3/h4-5,7H,6H2,1-2H3
InChIKeySJZJZCPLYGXFGX-UHFFFAOYSA-N
XLogP1.84
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-isocyano-2-prop-1-enoxypropane?
The IUPAC name of 1-isocyano-2-prop-1-enoxypropane (CID 141153723) is 1-isocyano-2-prop-1-enoxypropane.
What is the SMILES notation for 1-isocyano-2-prop-1-enoxypropane?
The canonical SMILES for 1-isocyano-2-prop-1-enoxypropane is [C-]#[N+]CC(C)OC=CC.
What is the InChIKey of 1-isocyano-2-prop-1-enoxypropane?
The InChIKey is SJZJZCPLYGXFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-4-5-9-7(2)6-8-3/h4-5,7H,6H2,1-2H3.
What are the key properties of 1-isocyano-2-prop-1-enoxypropane?
1-isocyano-2-prop-1-enoxypropane has a molecular weight of 125.17 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-2-prop-1-enoxypropane is sourced from PubChem (CID 141153723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).