isocyanatoethene;methane

C4H7NO — CID 162270970

IUPACisocyanatoethene;methane
SMILESC.C=CN=C=O
InChIInChI=1S/C3H3NO.CH4/c1-2-4-3-5;/h2H,1H2;1H4
InChIKeyKIFBVGHGCJTXKM-UHFFFAOYSA-N
MW85.11 g/mol
LogP1.10
Rot. Bonds1

About isocyanatoethene;methane

isocyanatoethene;methane (PubChem CID 162270970) has the molecular formula C4H7NO and a molecular weight of 85.11 g/mol. Its IUPAC name is isocyanatoethene;methane.

Molecular Properties

Compound Nameisocyanatoethene;methane
PubChem CID162270970
Molecular FormulaC4H7NO
Molecular Weight85.11 g/mol
Exact Mass85.05
IUPAC Nameisocyanatoethene;methane
SMILESC.C=CN=C=O
InChIInChI=1S/C3H3NO.CH4/c1-2-4-3-5;/h2H,1H2;1H4
InChIKeyKIFBVGHGCJTXKM-UHFFFAOYSA-N
XLogP1.10
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50085.11
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of isocyanatoethene;methane?
The IUPAC name of isocyanatoethene;methane (CID 162270970) is isocyanatoethene;methane.
What is the SMILES notation for isocyanatoethene;methane?
The canonical SMILES for isocyanatoethene;methane is C.C=CN=C=O.
What is the InChIKey of isocyanatoethene;methane?
The InChIKey is KIFBVGHGCJTXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3NO.CH4/c1-2-4-3-5;/h2H,1H2;1H4.
What are the key properties of isocyanatoethene;methane?
isocyanatoethene;methane has a molecular weight of 85.11 g/mol, XLogP of 1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanatoethene;methane is sourced from PubChem (CID 162270970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).