1-isocyano-1-methoxypropane

C5H9NO — CID 173228449

IUPAC1-isocyano-1-methoxypropane
SMILES[C-]#[N+]C(CC)OC
InChIInChI=1S/C5H9NO/c1-4-5(6-2)7-3/h5H,4H2,1,3H3
InChIKeyTURHJONFFJOJAW-UHFFFAOYSA-N
MW99.13 g/mol
LogP1.29
Rot. Bonds2

About 1-isocyano-1-methoxypropane

1-isocyano-1-methoxypropane (PubChem CID 173228449) has the molecular formula C5H9NO and a molecular weight of 99.13 g/mol. Its IUPAC name is 1-isocyano-1-methoxypropane.

Molecular Properties

Compound Name1-isocyano-1-methoxypropane
PubChem CID173228449
Molecular FormulaC5H9NO
Molecular Weight99.13 g/mol
Exact Mass99.07
IUPAC Name1-isocyano-1-methoxypropane
SMILES[C-]#[N+]C(CC)OC
InChIInChI=1S/C5H9NO/c1-4-5(6-2)7-3/h5H,4H2,1,3H3
InChIKeyTURHJONFFJOJAW-UHFFFAOYSA-N
XLogP1.29
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.13
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-isocyano-1-methoxypropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-isocyano-1-methoxypropane?
The IUPAC name of 1-isocyano-1-methoxypropane (CID 173228449) is 1-isocyano-1-methoxypropane.
What is the SMILES notation for 1-isocyano-1-methoxypropane?
The canonical SMILES for 1-isocyano-1-methoxypropane is [C-]#[N+]C(CC)OC.
What is the InChIKey of 1-isocyano-1-methoxypropane?
The InChIKey is TURHJONFFJOJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO/c1-4-5(6-2)7-3/h5H,4H2,1,3H3.
What are the key properties of 1-isocyano-1-methoxypropane?
1-isocyano-1-methoxypropane has a molecular weight of 99.13 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-1-methoxypropane is sourced from PubChem (CID 173228449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).