5,5-dimethyl-2-oxo-4-[(E)-prop-1-enyl]furan-3-carbonitrile

C10H11NO2 — CID 171836960

IUPAC5,5-dimethyl-2-oxo-4-[(E)-prop-1-enyl]furan-3-carbonitrile
SMILESC/C=C/C1=C(C#N)C(=O)OC1(C)C
InChIInChI=1S/C10H11NO2/c1-4-5-8-7(6-11)9(12)13-10(8,2)3/h4-5H,1-3H3/b5-4+
InChIKeyUUXRITSPJHLKKB-SNAWJCMRSA-N
MW177.20 g/mol
LogP1.72
Rot. Bonds1

About 5,5-dimethyl-2-oxo-4-[(E)-prop-1-enyl]furan-3-carbonitrile

5,5-dimethyl-2-oxo-4-[(E)-prop-1-enyl]furan-3-carbonitrile (PubChem CID 171836960) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 5,5-dimethyl-2-oxo-4-[(E)-prop-1-enyl]furan-3-carbonitrile.

Molecular Properties

Compound Name5,5-dimethyl-2-oxo-4-[(E)-prop-1-enyl]furan-3-carbonitrile
PubChem CID171836960
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name5,5-dimethyl-2-oxo-4-[(E)-prop-1-enyl]furan-3-carbonitrile
SMILESC/C=C/C1=C(C#N)C(=O)OC1(C)C
InChIInChI=1S/C10H11NO2/c1-4-5-8-7(6-11)9(12)13-10(8,2)3/h4-5H,1-3H3/b5-4+
InChIKeyUUXRITSPJHLKKB-SNAWJCMRSA-N
XLogP1.72
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-oxo-4-[(E)-prop-1-enyl]furan-3-carbonitrile?
The IUPAC name of 5,5-dimethyl-2-oxo-4-[(E)-prop-1-enyl]furan-3-carbonitrile (CID 171836960) is 5,5-dimethyl-2-oxo-4-[(E)-prop-1-enyl]furan-3-carbonitrile.
What is the SMILES notation for 5,5-dimethyl-2-oxo-4-[(E)-prop-1-enyl]furan-3-carbonitrile?
The canonical SMILES for 5,5-dimethyl-2-oxo-4-[(E)-prop-1-enyl]furan-3-carbonitrile is C/C=C/C1=C(C#N)C(=O)OC1(C)C.
What is the InChIKey of 5,5-dimethyl-2-oxo-4-[(E)-prop-1-enyl]furan-3-carbonitrile?
The InChIKey is UUXRITSPJHLKKB-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H11NO2/c1-4-5-8-7(6-11)9(12)13-10(8,2)3/h4-5H,1-3H3/b5-4+.
What are the key properties of 5,5-dimethyl-2-oxo-4-[(E)-prop-1-enyl]furan-3-carbonitrile?
5,5-dimethyl-2-oxo-4-[(E)-prop-1-enyl]furan-3-carbonitrile has a molecular weight of 177.20 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-oxo-4-[(E)-prop-1-enyl]furan-3-carbonitrile is sourced from PubChem (CID 171836960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).