2-isocyanato-1-propan-2-yloxypropane

C7H13NO2 — CID 115011527

IUPAC2-isocyanato-1-propan-2-yloxypropane
SMILESCC(COC(C)C)N=C=O
InChIInChI=1S/C7H13NO2/c1-6(2)10-4-7(3)8-5-9/h6-7H,4H2,1-3H3
InChIKeySBQZJYKYSWBUKT-UHFFFAOYSA-N
MW143.19 g/mol
LogP1.14
Rot. Bonds4

About 2-isocyanato-1-propan-2-yloxypropane

2-isocyanato-1-propan-2-yloxypropane (PubChem CID 115011527) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is 2-isocyanato-1-propan-2-yloxypropane.

Molecular Properties

Compound Name2-isocyanato-1-propan-2-yloxypropane
PubChem CID115011527
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name2-isocyanato-1-propan-2-yloxypropane
SMILESCC(COC(C)C)N=C=O
InChIInChI=1S/C7H13NO2/c1-6(2)10-4-7(3)8-5-9/h6-7H,4H2,1-3H3
InChIKeySBQZJYKYSWBUKT-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 2-isocyanato-1-propan-2-yloxypropane?
The IUPAC name of 2-isocyanato-1-propan-2-yloxypropane (CID 115011527) is 2-isocyanato-1-propan-2-yloxypropane.
What is the SMILES notation for 2-isocyanato-1-propan-2-yloxypropane?
The canonical SMILES for 2-isocyanato-1-propan-2-yloxypropane is CC(COC(C)C)N=C=O.
What is the InChIKey of 2-isocyanato-1-propan-2-yloxypropane?
The InChIKey is SBQZJYKYSWBUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2/c1-6(2)10-4-7(3)8-5-9/h6-7H,4H2,1-3H3.
What are the key properties of 2-isocyanato-1-propan-2-yloxypropane?
2-isocyanato-1-propan-2-yloxypropane 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 2-isocyanato-1-propan-2-yloxypropane is sourced from PubChem (CID 115011527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).