1-(2,2-dimethoxyethyl)-2-isocyanobenzene

C11H13NO2 — CID 11367514

IUPAC1-(2,2-dimethoxyethyl)-2-isocyanobenzene
SMILES[C-]#[N+]c1ccccc1CC(OC)OC
InChIInChI=1S/C11H13NO2/c1-12-10-7-5-4-6-9(10)8-11(13-2)14-3/h4-7,11H,8H2,2-3H3
InChIKeyXSTAOBURMHGXDG-UHFFFAOYSA-N
MW191.23 g/mol
LogP2.40
Rot. Bonds4

About 1-(2,2-dimethoxyethyl)-2-isocyanobenzene

1-(2,2-dimethoxyethyl)-2-isocyanobenzene (PubChem CID 11367514) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethyl)-2-isocyanobenzene.

Molecular Properties

Compound Name1-(2,2-dimethoxyethyl)-2-isocyanobenzene
PubChem CID11367514
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name1-(2,2-dimethoxyethyl)-2-isocyanobenzene
SMILES[C-]#[N+]c1ccccc1CC(OC)OC
InChIInChI=1S/C11H13NO2/c1-12-10-7-5-4-6-9(10)8-11(13-2)14-3/h4-7,11H,8H2,2-3H3
InChIKeyXSTAOBURMHGXDG-UHFFFAOYSA-N
XLogP2.40
TPSA22.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethyl)-2-isocyanobenzene?
The IUPAC name of 1-(2,2-dimethoxyethyl)-2-isocyanobenzene (CID 11367514) is 1-(2,2-dimethoxyethyl)-2-isocyanobenzene.
What is the SMILES notation for 1-(2,2-dimethoxyethyl)-2-isocyanobenzene?
The canonical SMILES for 1-(2,2-dimethoxyethyl)-2-isocyanobenzene is [C-]#[N+]c1ccccc1CC(OC)OC.
What is the InChIKey of 1-(2,2-dimethoxyethyl)-2-isocyanobenzene?
The InChIKey is XSTAOBURMHGXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-12-10-7-5-4-6-9(10)8-11(13-2)14-3/h4-7,11H,8H2,2-3H3.
What are the key properties of 1-(2,2-dimethoxyethyl)-2-isocyanobenzene?
1-(2,2-dimethoxyethyl)-2-isocyanobenzene has a molecular weight of 191.23 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethyl)-2-isocyanobenzene is sourced from PubChem (CID 11367514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).