1-isocyanato-2-methoxy-2-methylpropane

C6H11NO2 — CID 15410314

IUPAC1-isocyanato-2-methoxy-2-methylpropane
SMILESCOC(C)(C)CN=C=O
InChIInChI=1S/C6H11NO2/c1-6(2,9-3)4-7-5-8/h4H2,1-3H3
InChIKeyOKPUGKBSEJLQJH-UHFFFAOYSA-N
MW129.16 g/mol
LogP0.75
Rot. Bonds3

About 1-isocyanato-2-methoxy-2-methylpropane

1-isocyanato-2-methoxy-2-methylpropane (PubChem CID 15410314) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is 1-isocyanato-2-methoxy-2-methylpropane.

Molecular Properties

Compound Name1-isocyanato-2-methoxy-2-methylpropane
PubChem CID15410314
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name1-isocyanato-2-methoxy-2-methylpropane
SMILESCOC(C)(C)CN=C=O
InChIInChI=1S/C6H11NO2/c1-6(2,9-3)4-7-5-8/h4H2,1-3H3
InChIKeyOKPUGKBSEJLQJH-UHFFFAOYSA-N
XLogP0.75
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxy-2-methylpropyl)methanimine
CID 5385
1-Isocyanato-2-methoxy-2-methylbutane
CID 105428463
2-Ethoxy-1-isocyanato-2-methylpropane
CID 114944269
2-(2-Isocyanatoethoxy)-2-methylpropane;2-methylpropane
CID 143104908
3-(Isocyanatomethyl)-3-methoxypentane
CID 150301305
1-Isocyanato-2-methyl-2-propoxypropane
CID 151977952
1-Isocyanato-2-(2-isocyanatoethoxy)-2-methylpropane
CID 152068585
1-Isocyanato-2-methyl-2-propan-2-yloxypropane
CID 152223394
2-(Isocyanatomethyl)-2-methyloxirane
CID 161736212
2-(2-Isocyanatoethylperoxy)-2-methylpropane
CID 175065890
1-Isocyanato-2-methoxypropane
CID 84762063
1-Isocyanato-2-methoxy-2,3-dimethylbutane
CID 105430685

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-2-methoxy-2-methylpropane?
The IUPAC name of 1-isocyanato-2-methoxy-2-methylpropane (CID 15410314) is 1-isocyanato-2-methoxy-2-methylpropane.
What is the SMILES notation for 1-isocyanato-2-methoxy-2-methylpropane?
The canonical SMILES for 1-isocyanato-2-methoxy-2-methylpropane is COC(C)(C)CN=C=O.
What is the InChIKey of 1-isocyanato-2-methoxy-2-methylpropane?
The InChIKey is OKPUGKBSEJLQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2/c1-6(2,9-3)4-7-5-8/h4H2,1-3H3.
What are the key properties of 1-isocyanato-2-methoxy-2-methylpropane?
1-isocyanato-2-methoxy-2-methylpropane has a molecular weight of 129.16 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-2-methoxy-2-methylpropane is sourced from PubChem (CID 15410314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).