2-(isocyanomethoxy)propane

C5H9NO — CID 58591671

IUPAC2-(isocyanomethoxy)propane
SMILES[C-]#[N+]COC(C)C
InChIInChI=1S/C5H9NO/c1-5(2)7-4-6-3/h5H,4H2,1-2H3
InChIKeyTWVPYJUBBYTYTJ-UHFFFAOYSA-N
MW99.13 g/mol
LogP1.29
Rot. Bonds2

About 2-(isocyanomethoxy)propane

2-(isocyanomethoxy)propane (PubChem CID 58591671) has the molecular formula C5H9NO and a molecular weight of 99.13 g/mol. Its IUPAC name is 2-(isocyanomethoxy)propane.

Molecular Properties

Compound Name2-(isocyanomethoxy)propane
PubChem CID58591671
Molecular FormulaC5H9NO
Molecular Weight99.13 g/mol
Exact Mass99.07
IUPAC Name2-(isocyanomethoxy)propane
SMILES[C-]#[N+]COC(C)C
InChIInChI=1S/C5H9NO/c1-5(2)7-4-6-3/h5H,4H2,1-2H3
InChIKeyTWVPYJUBBYTYTJ-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'}

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Related Compounds

Sec-butyl cyanate
CID 550669
N,N-Dimethyl-1-(1-methylethoxy)methanamine
CID 14271001
Formonitrile;2-propan-2-yloxypropane
CID 88025009
Methylidyne(propoxymethyl)azanium
CID 91560858
N-methyl-1-propoxyformonitrilium
CID 163588159
2-[Isocyano-(methyldisulfanyl)methoxy]propane
CID 164778829

Frequently Asked Questions

What is the IUPAC name of 2-(isocyanomethoxy)propane?
The IUPAC name of 2-(isocyanomethoxy)propane (CID 58591671) is 2-(isocyanomethoxy)propane.
What is the SMILES notation for 2-(isocyanomethoxy)propane?
The canonical SMILES for 2-(isocyanomethoxy)propane is [C-]#[N+]COC(C)C.
What is the InChIKey of 2-(isocyanomethoxy)propane?
The InChIKey is TWVPYJUBBYTYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO/c1-5(2)7-4-6-3/h5H,4H2,1-2H3.
What are the key properties of 2-(isocyanomethoxy)propane?
2-(isocyanomethoxy)propane 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 2-(isocyanomethoxy)propane is sourced from PubChem (CID 58591671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).