1,1-diisocyano-2,2-dimethoxyethene

C6H6N2O2 — CID 59633746

IUPAC1,1-diisocyano-2,2-dimethoxyethene
SMILES[C-]#[N+]C([N+]#[C-])=C(OC)OC
InChIInChI=1S/C6H6N2O2/c1-7-5(8-2)6(9-3)10-4/h3-4H3
InChIKeyBUXLDPPJFZQDNK-UHFFFAOYSA-N
MW138.13 g/mol
LogP1.24
Rot. Bonds2

About 1,1-diisocyano-2,2-dimethoxyethene

1,1-diisocyano-2,2-dimethoxyethene (PubChem CID 59633746) has the molecular formula C6H6N2O2 and a molecular weight of 138.13 g/mol. Its IUPAC name is 1,1-diisocyano-2,2-dimethoxyethene.

Molecular Properties

Compound Name1,1-diisocyano-2,2-dimethoxyethene
PubChem CID59633746
Molecular FormulaC6H6N2O2
Molecular Weight138.13 g/mol
Exact Mass138.04
IUPAC Name1,1-diisocyano-2,2-dimethoxyethene
SMILES[C-]#[N+]C([N+]#[C-])=C(OC)OC
InChIInChI=1S/C6H6N2O2/c1-7-5(8-2)6(9-3)10-4/h3-4H3
InChIKeyBUXLDPPJFZQDNK-UHFFFAOYSA-N
XLogP1.24
TPSA27.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.13
LogP ≤ 51.24
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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Related Compounds

2,2-Diisocyano-1-methoxyethenolate
CID 123815273
2,2-Diisocyano-1-methoxyethenol
CID 123815274

Frequently Asked Questions

What is the IUPAC name of 1,1-diisocyano-2,2-dimethoxyethene?
The IUPAC name of 1,1-diisocyano-2,2-dimethoxyethene (CID 59633746) is 1,1-diisocyano-2,2-dimethoxyethene.
What is the SMILES notation for 1,1-diisocyano-2,2-dimethoxyethene?
The canonical SMILES for 1,1-diisocyano-2,2-dimethoxyethene is [C-]#[N+]C([N+]#[C-])=C(OC)OC.
What is the InChIKey of 1,1-diisocyano-2,2-dimethoxyethene?
The InChIKey is BUXLDPPJFZQDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2/c1-7-5(8-2)6(9-3)10-4/h3-4H3.
What are the key properties of 1,1-diisocyano-2,2-dimethoxyethene?
1,1-diisocyano-2,2-dimethoxyethene has a molecular weight of 138.13 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diisocyano-2,2-dimethoxyethene is sourced from PubChem (CID 59633746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).