1-isocyanato-2-methoxy-2,3-dimethylbutane

C8H15NO2 — CID 105430685

IUPAC1-isocyanato-2-methoxy-2,3-dimethylbutane
SMILESCOC(C)(CN=C=O)C(C)C
InChIInChI=1S/C8H15NO2/c1-7(2)8(3,11-4)5-9-6-10/h7H,5H2,1-4H3
InChIKeyCAPJFBBXNVEUJB-UHFFFAOYSA-N
MW157.21 g/mol
LogP1.38
Rot. Bonds4

About 1-isocyanato-2-methoxy-2,3-dimethylbutane

1-isocyanato-2-methoxy-2,3-dimethylbutane (PubChem CID 105430685) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 1-isocyanato-2-methoxy-2,3-dimethylbutane.

Molecular Properties

Compound Name1-isocyanato-2-methoxy-2,3-dimethylbutane
PubChem CID105430685
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name1-isocyanato-2-methoxy-2,3-dimethylbutane
SMILESCOC(C)(CN=C=O)C(C)C
InChIInChI=1S/C8H15NO2/c1-7(2)8(3,11-4)5-9-6-10/h7H,5H2,1-4H3
InChIKeyCAPJFBBXNVEUJB-UHFFFAOYSA-N
XLogP1.38
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.38
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-2,3-dimethylbutane?
The IUPAC name of 1-isocyanato-2-methoxy-2,3-dimethylbutane (CID 105430685) is 1-isocyanato-2-methoxy-2,3-dimethylbutane.
What is the SMILES notation for 1-isocyanato-2-methoxy-2,3-dimethylbutane?
The canonical SMILES for 1-isocyanato-2-methoxy-2,3-dimethylbutane is COC(C)(CN=C=O)C(C)C.
What is the InChIKey of 1-isocyanato-2-methoxy-2,3-dimethylbutane?
The InChIKey is CAPJFBBXNVEUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-7(2)8(3,11-4)5-9-6-10/h7H,5H2,1-4H3.
What are the key properties of 1-isocyanato-2-methoxy-2,3-dimethylbutane?
1-isocyanato-2-methoxy-2,3-dimethylbutane has a molecular weight of 157.21 g/mol, XLogP of 1.38, 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-2,3-dimethylbutane is sourced from PubChem (CID 105430685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).