isocyanato(methoxy)methane;prop-1-ene

C6H11NO2 — CID 161361687

IUPACisocyanato(methoxy)methane;prop-1-ene
SMILESC=CC.COCN=C=O
InChIInChI=1S/C3H5NO2.C3H6/c1-6-3-4-2-5;1-3-2/h3H2,1H3;3H,1H2,2H3
InChIKeyVPGNFVOALPMKJP-UHFFFAOYSA-N
MW129.16 g/mol
LogP1.12
Rot. Bonds2

About isocyanato(methoxy)methane;prop-1-ene

isocyanato(methoxy)methane;prop-1-ene (PubChem CID 161361687) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is isocyanato(methoxy)methane;prop-1-ene.

Molecular Properties

Compound Nameisocyanato(methoxy)methane;prop-1-ene
PubChem CID161361687
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Nameisocyanato(methoxy)methane;prop-1-ene
SMILESC=CC.COCN=C=O
InChIInChI=1S/C3H5NO2.C3H6/c1-6-3-4-2-5;1-3-2/h3H2,1H3;3H,1H2,2H3
InChIKeyVPGNFVOALPMKJP-UHFFFAOYSA-N
XLogP1.12
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of isocyanato(methoxy)methane;prop-1-ene?
The IUPAC name of isocyanato(methoxy)methane;prop-1-ene (CID 161361687) is isocyanato(methoxy)methane;prop-1-ene.
What is the SMILES notation for isocyanato(methoxy)methane;prop-1-ene?
The canonical SMILES for isocyanato(methoxy)methane;prop-1-ene is C=CC.COCN=C=O.
What is the InChIKey of isocyanato(methoxy)methane;prop-1-ene?
The InChIKey is VPGNFVOALPMKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5NO2.C3H6/c1-6-3-4-2-5;1-3-2/h3H2,1H3;3H,1H2,2H3.
What are the key properties of isocyanato(methoxy)methane;prop-1-ene?
isocyanato(methoxy)methane;prop-1-ene has a molecular weight of 129.16 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanato(methoxy)methane;prop-1-ene is sourced from PubChem (CID 161361687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).