3-methylbutanoyl isocyanate

C6H9NO2 — CID 12642343

IUPAC3-methylbutanoyl isocyanate
SMILESCC(C)CC(=O)N=C=O
InChIInChI=1S/C6H9NO2/c1-5(2)3-6(9)7-4-8/h5H,3H2,1-2H3
InChIKeyXQSJJVGHAOBRFS-UHFFFAOYSA-N
MW127.14 g/mol
LogP0.89
Rot. Bonds2

About 3-methylbutanoyl isocyanate

3-methylbutanoyl isocyanate (PubChem CID 12642343) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 3-methylbutanoyl isocyanate.

Molecular Properties

Compound Name3-methylbutanoyl isocyanate
PubChem CID12642343
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name3-methylbutanoyl isocyanate
SMILESCC(C)CC(=O)N=C=O
InChIInChI=1S/C6H9NO2/c1-5(2)3-6(9)7-4-8/h5H,3H2,1-2H3
InChIKeyXQSJJVGHAOBRFS-UHFFFAOYSA-N
XLogP0.89
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methylbutanoyl isocyanate?
The IUPAC name of 3-methylbutanoyl isocyanate (CID 12642343) is 3-methylbutanoyl isocyanate.
What is the SMILES notation for 3-methylbutanoyl isocyanate?
The canonical SMILES for 3-methylbutanoyl isocyanate is CC(C)CC(=O)N=C=O.
What is the InChIKey of 3-methylbutanoyl isocyanate?
The InChIKey is XQSJJVGHAOBRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-5(2)3-6(9)7-4-8/h5H,3H2,1-2H3.
What are the key properties of 3-methylbutanoyl isocyanate?
3-methylbutanoyl isocyanate has a molecular weight of 127.14 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutanoyl isocyanate is sourced from PubChem (CID 12642343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).