1-isocyanato-2-methoxy-2-methylbutane

C7H13NO2 — CID 105428463

IUPAC1-isocyanato-2-methoxy-2-methylbutane
SMILESCCC(C)(CN=C=O)OC
InChIInChI=1S/C7H13NO2/c1-4-7(2,10-3)5-8-6-9/h4-5H2,1-3H3
InChIKeyZTHLHAONWXMHAZ-UHFFFAOYSA-N
MW143.19 g/mol
LogP1.14
Rot. Bonds4

About 1-isocyanato-2-methoxy-2-methylbutane

1-isocyanato-2-methoxy-2-methylbutane (PubChem CID 105428463) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is 1-isocyanato-2-methoxy-2-methylbutane.

Molecular Properties

Compound Name1-isocyanato-2-methoxy-2-methylbutane
PubChem CID105428463
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name1-isocyanato-2-methoxy-2-methylbutane
SMILESCCC(C)(CN=C=O)OC
InChIInChI=1S/C7H13NO2/c1-4-7(2,10-3)5-8-6-9/h4-5H2,1-3H3
InChIKeyZTHLHAONWXMHAZ-UHFFFAOYSA-N
XLogP1.14
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 51.14
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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Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-2-methoxy-2-methylbutane?
The IUPAC name of 1-isocyanato-2-methoxy-2-methylbutane (CID 105428463) is 1-isocyanato-2-methoxy-2-methylbutane.
What is the SMILES notation for 1-isocyanato-2-methoxy-2-methylbutane?
The canonical SMILES for 1-isocyanato-2-methoxy-2-methylbutane is CCC(C)(CN=C=O)OC.
What is the InChIKey of 1-isocyanato-2-methoxy-2-methylbutane?
The InChIKey is ZTHLHAONWXMHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2/c1-4-7(2,10-3)5-8-6-9/h4-5H2,1-3H3.
What are the key properties of 1-isocyanato-2-methoxy-2-methylbutane?
1-isocyanato-2-methoxy-2-methylbutane has a molecular weight of 143.19 g/mol, XLogP of 1.14, 4 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-methylbutane is sourced from PubChem (CID 105428463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).