N-[(5-cyanofuran-2-yl)methyl]prop-2-enamide

C9H8N2O2 — CID 166410197

IUPACN-[(5-cyanofuran-2-yl)methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(C#N)o1
InChIInChI=1S/C9H8N2O2/c1-2-9(12)11-6-8-4-3-7(5-10)13-8/h2-4H,1,6H2,(H,11,12)
InChIKeyPBRLUUXPRSKAAU-UHFFFAOYSA-N
MW176.17 g/mol
LogP0.95
Rot. Bonds3

About N-[(5-cyanofuran-2-yl)methyl]prop-2-enamide

N-[(5-cyanofuran-2-yl)methyl]prop-2-enamide (PubChem CID 166410197) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is N-[(5-cyanofuran-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(5-cyanofuran-2-yl)methyl]prop-2-enamide
PubChem CID166410197
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC NameN-[(5-cyanofuran-2-yl)methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(C#N)o1
InChIInChI=1S/C9H8N2O2/c1-2-9(12)11-6-8-4-3-7(5-10)13-8/h2-4H,1,6H2,(H,11,12)
InChIKeyPBRLUUXPRSKAAU-UHFFFAOYSA-N
XLogP0.95
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-cyanofuran-2-yl)methyl]prop-2-enamide?
The IUPAC name of N-[(5-cyanofuran-2-yl)methyl]prop-2-enamide (CID 166410197) is N-[(5-cyanofuran-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for N-[(5-cyanofuran-2-yl)methyl]prop-2-enamide?
The canonical SMILES for N-[(5-cyanofuran-2-yl)methyl]prop-2-enamide is C=CC(=O)NCc1ccc(C#N)o1.
What is the InChIKey of N-[(5-cyanofuran-2-yl)methyl]prop-2-enamide?
The InChIKey is PBRLUUXPRSKAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-2-9(12)11-6-8-4-3-7(5-10)13-8/h2-4H,1,6H2,(H,11,12).
What are the key properties of N-[(5-cyanofuran-2-yl)methyl]prop-2-enamide?
N-[(5-cyanofuran-2-yl)methyl]prop-2-enamide has a molecular weight of 176.17 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyanofuran-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 166410197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).