1-isocyano-3-methoxypropane

C5H9NO — CID 3902622

IUPAC1-isocyano-3-methoxypropane
SMILES[C-]#[N+]CCCOC
InChIInChI=1S/C5H9NO/c1-6-4-3-5-7-2/h3-5H2,2H3
InChIKeyWDTGKQZNHIWLOL-UHFFFAOYSA-N
MW99.13 g/mol
LogP0.94
Rot. Bonds3

About 1-isocyano-3-methoxypropane

1-isocyano-3-methoxypropane (PubChem CID 3902622) has the molecular formula C5H9NO and a molecular weight of 99.13 g/mol. Its IUPAC name is 1-isocyano-3-methoxypropane.

Molecular Properties

Compound Name1-isocyano-3-methoxypropane
PubChem CID3902622
Molecular FormulaC5H9NO
Molecular Weight99.13 g/mol
Exact Mass99.07
IUPAC Name1-isocyano-3-methoxypropane
SMILES[C-]#[N+]CCCOC
InChIInChI=1S/C5H9NO/c1-6-4-3-5-7-2/h3-5H2,2H3
InChIKeyWDTGKQZNHIWLOL-UHFFFAOYSA-N
XLogP0.94
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.13
LogP ≤ 50.94
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-isocyano-3-methoxypropane?
The IUPAC name of 1-isocyano-3-methoxypropane (CID 3902622) is 1-isocyano-3-methoxypropane.
What is the SMILES notation for 1-isocyano-3-methoxypropane?
The canonical SMILES for 1-isocyano-3-methoxypropane is [C-]#[N+]CCCOC.
What is the InChIKey of 1-isocyano-3-methoxypropane?
The InChIKey is WDTGKQZNHIWLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO/c1-6-4-3-5-7-2/h3-5H2,2H3.
What are the key properties of 1-isocyano-3-methoxypropane?
1-isocyano-3-methoxypropane has a molecular weight of 99.13 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-3-methoxypropane is sourced from PubChem (CID 3902622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).