2-[(5-acetylfuran-2-yl)-(cyanomethyl)amino]acetonitrile

C10H9N3O2 — CID 104651498

IUPAC2-[(5-acetylfuran-2-yl)-(cyanomethyl)amino]acetonitrile
SMILESCC(=O)c1ccc(N(CC#N)CC#N)o1
InChIInChI=1S/C10H9N3O2/c1-8(14)9-2-3-10(15-9)13(6-4-11)7-5-12/h2-3H,6-7H2,1H3
InChIKeyLUFQDOWSWYBFCA-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.34
Rot. Bonds4

About 2-[(5-acetylfuran-2-yl)-(cyanomethyl)amino]acetonitrile

2-[(5-acetylfuran-2-yl)-(cyanomethyl)amino]acetonitrile (PubChem CID 104651498) has the molecular formula C10H9N3O2 and a molecular weight of 203.20 g/mol. Its IUPAC name is 2-[(5-acetylfuran-2-yl)-(cyanomethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[(5-acetylfuran-2-yl)-(cyanomethyl)amino]acetonitrile
PubChem CID104651498
Molecular FormulaC10H9N3O2
Molecular Weight203.20 g/mol
Exact Mass203.07
IUPAC Name2-[(5-acetylfuran-2-yl)-(cyanomethyl)amino]acetonitrile
SMILESCC(=O)c1ccc(N(CC#N)CC#N)o1
InChIInChI=1S/C10H9N3O2/c1-8(14)9-2-3-10(15-9)13(6-4-11)7-5-12/h2-3H,6-7H2,1H3
InChIKeyLUFQDOWSWYBFCA-UHFFFAOYSA-N
XLogP1.34
TPSA81.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetylfuran-2-yl)-(cyanomethyl)amino]acetonitrile?
The IUPAC name of 2-[(5-acetylfuran-2-yl)-(cyanomethyl)amino]acetonitrile (CID 104651498) is 2-[(5-acetylfuran-2-yl)-(cyanomethyl)amino]acetonitrile.
What is the SMILES notation for 2-[(5-acetylfuran-2-yl)-(cyanomethyl)amino]acetonitrile?
The canonical SMILES for 2-[(5-acetylfuran-2-yl)-(cyanomethyl)amino]acetonitrile is CC(=O)c1ccc(N(CC#N)CC#N)o1.
What is the InChIKey of 2-[(5-acetylfuran-2-yl)-(cyanomethyl)amino]acetonitrile?
The InChIKey is LUFQDOWSWYBFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2/c1-8(14)9-2-3-10(15-9)13(6-4-11)7-5-12/h2-3H,6-7H2,1H3.
What are the key properties of 2-[(5-acetylfuran-2-yl)-(cyanomethyl)amino]acetonitrile?
2-[(5-acetylfuran-2-yl)-(cyanomethyl)amino]acetonitrile has a molecular weight of 203.20 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetylfuran-2-yl)-(cyanomethyl)amino]acetonitrile is sourced from PubChem (CID 104651498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).