1-isocyanato-2-methyl-2-propoxypropane

C8H15NO2 — CID 151977952

IUPAC1-isocyanato-2-methyl-2-propoxypropane
SMILESCCCOC(C)(C)CN=C=O
InChIInChI=1S/C8H15NO2/c1-4-5-11-8(2,3)6-9-7-10/h4-6H2,1-3H3
InChIKeyUCBGJGBWBWFSET-UHFFFAOYSA-N
MW157.21 g/mol
LogP1.53
Rot. Bonds5

About 1-isocyanato-2-methyl-2-propoxypropane

1-isocyanato-2-methyl-2-propoxypropane (PubChem CID 151977952) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 1-isocyanato-2-methyl-2-propoxypropane.

Molecular Properties

Compound Name1-isocyanato-2-methyl-2-propoxypropane
PubChem CID151977952
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name1-isocyanato-2-methyl-2-propoxypropane
SMILESCCCOC(C)(C)CN=C=O
InChIInChI=1S/C8H15NO2/c1-4-5-11-8(2,3)6-9-7-10/h4-6H2,1-3H3
InChIKeyUCBGJGBWBWFSET-UHFFFAOYSA-N
XLogP1.53
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.53
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-methyl-2-propoxypropane?
The IUPAC name of 1-isocyanato-2-methyl-2-propoxypropane (CID 151977952) is 1-isocyanato-2-methyl-2-propoxypropane.
What is the SMILES notation for 1-isocyanato-2-methyl-2-propoxypropane?
The canonical SMILES for 1-isocyanato-2-methyl-2-propoxypropane is CCCOC(C)(C)CN=C=O.
What is the InChIKey of 1-isocyanato-2-methyl-2-propoxypropane?
The InChIKey is UCBGJGBWBWFSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-4-5-11-8(2,3)6-9-7-10/h4-6H2,1-3H3.
What are the key properties of 1-isocyanato-2-methyl-2-propoxypropane?
1-isocyanato-2-methyl-2-propoxypropane has a molecular weight of 157.21 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-2-methyl-2-propoxypropane is sourced from PubChem (CID 151977952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).