butan-2-yl 2-isocyanatoacetate

C7H11NO3 — CID 56606561

IUPACbutan-2-yl 2-isocyanatoacetate
SMILESCCC(C)OC(=O)CN=C=O
InChIInChI=1S/C7H11NO3/c1-3-6(2)11-7(10)4-8-5-9/h6H,3-4H2,1-2H3
InChIKeyNQQPAWQFQGRGIZ-UHFFFAOYSA-N
MW157.17 g/mol
LogP0.66
Rot. Bonds4

About butan-2-yl 2-isocyanatoacetate

butan-2-yl 2-isocyanatoacetate (PubChem CID 56606561) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is butan-2-yl 2-isocyanatoacetate.

Molecular Properties

Compound Namebutan-2-yl 2-isocyanatoacetate
PubChem CID56606561
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Namebutan-2-yl 2-isocyanatoacetate
SMILESCCC(C)OC(=O)CN=C=O
InChIInChI=1S/C7H11NO3/c1-3-6(2)11-7(10)4-8-5-9/h6H,3-4H2,1-2H3
InChIKeyNQQPAWQFQGRGIZ-UHFFFAOYSA-N
XLogP0.66
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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 butan-2-yl 2-isocyanatoacetate?
The IUPAC name of butan-2-yl 2-isocyanatoacetate (CID 56606561) is butan-2-yl 2-isocyanatoacetate.
What is the SMILES notation for butan-2-yl 2-isocyanatoacetate?
The canonical SMILES for butan-2-yl 2-isocyanatoacetate is CCC(C)OC(=O)CN=C=O.
What is the InChIKey of butan-2-yl 2-isocyanatoacetate?
The InChIKey is NQQPAWQFQGRGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-3-6(2)11-7(10)4-8-5-9/h6H,3-4H2,1-2H3.
What are the key properties of butan-2-yl 2-isocyanatoacetate?
butan-2-yl 2-isocyanatoacetate has a molecular weight of 157.17 g/mol, XLogP of 0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-isocyanatoacetate is sourced from PubChem (CID 56606561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).