2,2-diisocyano-1-methoxyethenol

C5H4N2O2 — CID 123815274

IUPAC2,2-diisocyano-1-methoxyethenol
SMILES[C-]#[N+]C([N+]#[C-])=C(O)OC
InChIInChI=1S/C5H4N2O2/c1-6-4(7-2)5(8)9-3/h8H,3H3
InChIKeyKCVMAQIHMHRJBH-UHFFFAOYSA-N
MW124.10 g/mol
LogP1.16
Rot. Bonds1

About 2,2-diisocyano-1-methoxyethenol

2,2-diisocyano-1-methoxyethenol (PubChem CID 123815274) has the molecular formula C5H4N2O2 and a molecular weight of 124.10 g/mol. Its IUPAC name is 2,2-diisocyano-1-methoxyethenol.

Molecular Properties

Compound Name2,2-diisocyano-1-methoxyethenol
PubChem CID123815274
Molecular FormulaC5H4N2O2
Molecular Weight124.10 g/mol
Exact Mass124.03
IUPAC Name2,2-diisocyano-1-methoxyethenol
SMILES[C-]#[N+]C([N+]#[C-])=C(O)OC
InChIInChI=1S/C5H4N2O2/c1-6-4(7-2)5(8)9-3/h8H,3H3
InChIKeyKCVMAQIHMHRJBH-UHFFFAOYSA-N
XLogP1.16
TPSA38.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.10
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-diisocyano-1-methoxyethenol?
The IUPAC name of 2,2-diisocyano-1-methoxyethenol (CID 123815274) is 2,2-diisocyano-1-methoxyethenol.
What is the SMILES notation for 2,2-diisocyano-1-methoxyethenol?
The canonical SMILES for 2,2-diisocyano-1-methoxyethenol is [C-]#[N+]C([N+]#[C-])=C(O)OC.
What is the InChIKey of 2,2-diisocyano-1-methoxyethenol?
The InChIKey is KCVMAQIHMHRJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O2/c1-6-4(7-2)5(8)9-3/h8H,3H3.
What are the key properties of 2,2-diisocyano-1-methoxyethenol?
2,2-diisocyano-1-methoxyethenol has a molecular weight of 124.10 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diisocyano-1-methoxyethenol is sourced from PubChem (CID 123815274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).