N-methyl-1-propoxyformonitrilium

C5H10NO+ — CID 163588159

IUPACN-methyl-1-propoxyformonitrilium
SMILESCCCOC#[N+]C
InChIInChI=1S/C5H10NO/c1-3-4-7-5-6-2/h3-4H2,1-2H3/q+1
InChIKeyVUZBEMAMGUZFOB-UHFFFAOYSA-N
MW100.14 g/mol
LogP1.33
Rot. Bonds2

About N-methyl-1-propoxyformonitrilium

N-methyl-1-propoxyformonitrilium (PubChem CID 163588159) has the molecular formula C5H10NO+ and a molecular weight of 100.14 g/mol. Its IUPAC name is N-methyl-1-propoxyformonitrilium.

Molecular Properties

Compound NameN-methyl-1-propoxyformonitrilium
PubChem CID163588159
Molecular FormulaC5H10NO+
Molecular Weight100.14 g/mol
Exact Mass100.08
IUPAC NameN-methyl-1-propoxyformonitrilium
SMILESCCCOC#[N+]C
InChIInChI=1S/C5H10NO/c1-3-4-7-5-6-2/h3-4H2,1-2H3/q+1
InChIKeyVUZBEMAMGUZFOB-UHFFFAOYSA-N
XLogP1.33
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.14
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': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-propoxyformonitrilium?
The IUPAC name of N-methyl-1-propoxyformonitrilium (CID 163588159) is N-methyl-1-propoxyformonitrilium.
What is the SMILES notation for N-methyl-1-propoxyformonitrilium?
The canonical SMILES for N-methyl-1-propoxyformonitrilium is CCCOC#[N+]C.
What is the InChIKey of N-methyl-1-propoxyformonitrilium?
The InChIKey is VUZBEMAMGUZFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10NO/c1-3-4-7-5-6-2/h3-4H2,1-2H3/q+1.
What are the key properties of N-methyl-1-propoxyformonitrilium?
N-methyl-1-propoxyformonitrilium has a molecular weight of 100.14 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-propoxyformonitrilium is sourced from PubChem (CID 163588159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).