(4-methyl-3-oxopent-4-enyl) cyanate

C7H9NO2 — CID 58468589

IUPAC(4-methyl-3-oxopent-4-enyl) cyanate
SMILESC=C(C)C(=O)CCOC#N
InChIInChI=1S/C7H9NO2/c1-6(2)7(9)3-4-10-5-8/h1,3-4H2,2H3
InChIKeyAOICLEXMFKTOIX-UHFFFAOYSA-N
MW139.15 g/mol
LogP1.02
Rot. Bonds4

About (4-methyl-3-oxopent-4-enyl) cyanate

(4-methyl-3-oxopent-4-enyl) cyanate (PubChem CID 58468589) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is (4-methyl-3-oxopent-4-enyl) cyanate.

Molecular Properties

Compound Name(4-methyl-3-oxopent-4-enyl) cyanate
PubChem CID58468589
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name(4-methyl-3-oxopent-4-enyl) cyanate
SMILESC=C(C)C(=O)CCOC#N
InChIInChI=1S/C7H9NO2/c1-6(2)7(9)3-4-10-5-8/h1,3-4H2,2H3
InChIKeyAOICLEXMFKTOIX-UHFFFAOYSA-N
XLogP1.02
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 14907390
CID 14907390
CID 45117283
CID 45117283
CID 87129853
CID 87129853
CID 87978048
CID 87978048
CID 90191285
CID 90191285
CID 90881741
CID 90881741
CID 139654024
CID 139654024
CID 139763419
CID 139763419
CID 140256781
CID 140256781
CID 140791184
CID 140791184
CID 158997201
CID 158997201
CID 105113043
CID 105113043

Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-oxopent-4-enyl) cyanate?
The IUPAC name of (4-methyl-3-oxopent-4-enyl) cyanate (CID 58468589) is (4-methyl-3-oxopent-4-enyl) cyanate.
What is the SMILES notation for (4-methyl-3-oxopent-4-enyl) cyanate?
The canonical SMILES for (4-methyl-3-oxopent-4-enyl) cyanate is C=C(C)C(=O)CCOC#N.
What is the InChIKey of (4-methyl-3-oxopent-4-enyl) cyanate?
The InChIKey is AOICLEXMFKTOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-6(2)7(9)3-4-10-5-8/h1,3-4H2,2H3.
What are the key properties of (4-methyl-3-oxopent-4-enyl) cyanate?
(4-methyl-3-oxopent-4-enyl) cyanate has a molecular weight of 139.15 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-oxopent-4-enyl) cyanate is sourced from PubChem (CID 58468589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).