2,2-diisocyano-1-methoxyethenolate

C5H3N2O2- — CID 123815273

IUPAC2,2-diisocyano-1-methoxyethenolate
SMILES[C-]#[N+]C([N+]#[C-])=C([O-])OC
InChIInChI=1S/C5H4N2O2/c1-6-4(7-2)5(8)9-3/h8H,3H3/p-1
InChIKeyKCVMAQIHMHRJBH-UHFFFAOYSA-M
MW123.09 g/mol
LogP-0.04
Rot. Bonds1

About 2,2-diisocyano-1-methoxyethenolate

2,2-diisocyano-1-methoxyethenolate (PubChem CID 123815273) has the molecular formula C5H3N2O2- and a molecular weight of 123.09 g/mol. Its IUPAC name is 2,2-diisocyano-1-methoxyethenolate.

Molecular Properties

Compound Name2,2-diisocyano-1-methoxyethenolate
PubChem CID123815273
Molecular FormulaC5H3N2O2-
Molecular Weight123.09 g/mol
Exact Mass123.02
IUPAC Name2,2-diisocyano-1-methoxyethenolate
SMILES[C-]#[N+]C([N+]#[C-])=C([O-])OC
InChIInChI=1S/C5H4N2O2/c1-6-4(7-2)5(8)9-3/h8H,3H3/p-1
InChIKeyKCVMAQIHMHRJBH-UHFFFAOYSA-M
XLogP-0.04
TPSA41.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.09
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
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-methoxyethenolate?
The IUPAC name of 2,2-diisocyano-1-methoxyethenolate (CID 123815273) is 2,2-diisocyano-1-methoxyethenolate.
What is the SMILES notation for 2,2-diisocyano-1-methoxyethenolate?
The canonical SMILES for 2,2-diisocyano-1-methoxyethenolate is [C-]#[N+]C([N+]#[C-])=C([O-])OC.
What is the InChIKey of 2,2-diisocyano-1-methoxyethenolate?
The InChIKey is KCVMAQIHMHRJBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H4N2O2/c1-6-4(7-2)5(8)9-3/h8H,3H3/p-1.
What are the key properties of 2,2-diisocyano-1-methoxyethenolate?
2,2-diisocyano-1-methoxyethenolate has a molecular weight of 123.09 g/mol, XLogP of -0.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diisocyano-1-methoxyethenolate is sourced from PubChem (CID 123815273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).