3-isocyanatobutan-2-yl acetate

C7H11NO3 — CID 90360581

IUPAC3-isocyanatobutan-2-yl acetate
SMILESCC(=O)OC(C)C(C)N=C=O
InChIInChI=1S/C7H11NO3/c1-5(8-4-9)6(2)11-7(3)10/h5-6H,1-3H3
InChIKeyRHLBAWWHNKFNRU-UHFFFAOYSA-N
MW157.17 g/mol
LogP0.66
Rot. Bonds3

About 3-isocyanatobutan-2-yl acetate

3-isocyanatobutan-2-yl acetate (PubChem CID 90360581) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is 3-isocyanatobutan-2-yl acetate.

Molecular Properties

Compound Name3-isocyanatobutan-2-yl acetate
PubChem CID90360581
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name3-isocyanatobutan-2-yl acetate
SMILESCC(=O)OC(C)C(C)N=C=O
InChIInChI=1S/C7H11NO3/c1-5(8-4-9)6(2)11-7(3)10/h5-6H,1-3H3
InChIKeyRHLBAWWHNKFNRU-UHFFFAOYSA-N
XLogP0.66
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-isocyanatobutan-2-yl acetate?
The IUPAC name of 3-isocyanatobutan-2-yl acetate (CID 90360581) is 3-isocyanatobutan-2-yl acetate.
What is the SMILES notation for 3-isocyanatobutan-2-yl acetate?
The canonical SMILES for 3-isocyanatobutan-2-yl acetate is CC(=O)OC(C)C(C)N=C=O.
What is the InChIKey of 3-isocyanatobutan-2-yl acetate?
The InChIKey is RHLBAWWHNKFNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-5(8-4-9)6(2)11-7(3)10/h5-6H,1-3H3.
What are the key properties of 3-isocyanatobutan-2-yl acetate?
3-isocyanatobutan-2-yl acetate has a molecular weight of 157.17 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanatobutan-2-yl acetate is sourced from PubChem (CID 90360581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).