5-isocyanatooxy-2-methylpent-1-en-3-one

C7H9NO3 — CID 139763419

IUPAC5-isocyanatooxy-2-methylpent-1-en-3-one
SMILESC=C(C)C(=O)CCON=C=O
InChIInChI=1S/C7H9NO3/c1-6(2)7(10)3-4-11-8-5-9/h1,3-4H2,2H3
InChIKeyCVMTXGNYOYHVFL-UHFFFAOYSA-N
MW155.15 g/mol
LogP0.79
Rot. Bonds5

About 5-isocyanatooxy-2-methylpent-1-en-3-one

5-isocyanatooxy-2-methylpent-1-en-3-one (PubChem CID 139763419) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is 5-isocyanatooxy-2-methylpent-1-en-3-one.

Molecular Properties

Compound Name5-isocyanatooxy-2-methylpent-1-en-3-one
PubChem CID139763419
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Name5-isocyanatooxy-2-methylpent-1-en-3-one
SMILESC=C(C)C(=O)CCON=C=O
InChIInChI=1S/C7H9NO3/c1-6(2)7(10)3-4-11-8-5-9/h1,3-4H2,2H3
InChIKeyCVMTXGNYOYHVFL-UHFFFAOYSA-N
XLogP0.79
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-isocyanatooxy-2-methylpent-1-en-3-one?
The IUPAC name of 5-isocyanatooxy-2-methylpent-1-en-3-one (CID 139763419) is 5-isocyanatooxy-2-methylpent-1-en-3-one.
What is the SMILES notation for 5-isocyanatooxy-2-methylpent-1-en-3-one?
The canonical SMILES for 5-isocyanatooxy-2-methylpent-1-en-3-one is C=C(C)C(=O)CCON=C=O.
What is the InChIKey of 5-isocyanatooxy-2-methylpent-1-en-3-one?
The InChIKey is CVMTXGNYOYHVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3/c1-6(2)7(10)3-4-11-8-5-9/h1,3-4H2,2H3.
What are the key properties of 5-isocyanatooxy-2-methylpent-1-en-3-one?
5-isocyanatooxy-2-methylpent-1-en-3-one has a molecular weight of 155.15 g/mol, XLogP of 0.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyanatooxy-2-methylpent-1-en-3-one is sourced from PubChem (CID 139763419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).