2-methylidenepentanoyl isocyanate

C7H9NO2 — CID 87167206

IUPAC2-methylidenepentanoyl isocyanate
SMILESC=C(CCC)C(=O)N=C=O
InChIInChI=1S/C7H9NO2/c1-3-4-6(2)7(10)8-5-9/h2-4H2,1H3
InChIKeyVKDCJQWIKLEUHY-UHFFFAOYSA-N
MW139.15 g/mol
LogP1.21
Rot. Bonds3

About 2-methylidenepentanoyl isocyanate

2-methylidenepentanoyl isocyanate (PubChem CID 87167206) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 2-methylidenepentanoyl isocyanate.

Molecular Properties

Compound Name2-methylidenepentanoyl isocyanate
PubChem CID87167206
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name2-methylidenepentanoyl isocyanate
SMILESC=C(CCC)C(=O)N=C=O
InChIInChI=1S/C7H9NO2/c1-3-4-6(2)7(10)8-5-9/h2-4H2,1H3
InChIKeyVKDCJQWIKLEUHY-UHFFFAOYSA-N
XLogP1.21
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 51.21
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylidenepentanoyl isocyanate?
The IUPAC name of 2-methylidenepentanoyl isocyanate (CID 87167206) is 2-methylidenepentanoyl isocyanate.
What is the SMILES notation for 2-methylidenepentanoyl isocyanate?
The canonical SMILES for 2-methylidenepentanoyl isocyanate is C=C(CCC)C(=O)N=C=O.
What is the InChIKey of 2-methylidenepentanoyl isocyanate?
The InChIKey is VKDCJQWIKLEUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-3-4-6(2)7(10)8-5-9/h2-4H2,1H3.
What are the key properties of 2-methylidenepentanoyl isocyanate?
2-methylidenepentanoyl isocyanate has a molecular weight of 139.15 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenepentanoyl isocyanate is sourced from PubChem (CID 87167206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).