3-(furan-2-yl)prop-2-ynenitrile

C7H3NO — CID 12540466

IUPAC3-(furan-2-yl)prop-2-ynenitrile
SMILESN#CC#Cc1ccco1
InChIInChI=1S/C7H3NO/c8-5-1-3-7-4-2-6-9-7/h2,4,6H
InChIKeyGDIJGPZPJJHYJS-UHFFFAOYSA-N
MW117.11 g/mol
LogP1.15
Rot. Bonds

About 3-(furan-2-yl)prop-2-ynenitrile

3-(furan-2-yl)prop-2-ynenitrile (PubChem CID 12540466) has the molecular formula C7H3NO and a molecular weight of 117.11 g/mol. Its IUPAC name is 3-(furan-2-yl)prop-2-ynenitrile.

Molecular Properties

Compound Name3-(furan-2-yl)prop-2-ynenitrile
PubChem CID12540466
Molecular FormulaC7H3NO
Molecular Weight117.11 g/mol
Exact Mass117.02
IUPAC Name3-(furan-2-yl)prop-2-ynenitrile
SMILESN#CC#Cc1ccco1
InChIInChI=1S/C7H3NO/c8-5-1-3-7-4-2-6-9-7/h2,4,6H
InChIKeyGDIJGPZPJJHYJS-UHFFFAOYSA-N
XLogP1.15
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.11
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Furfural
CID 7362
2-Methylfuran
CID 10797
2-Furanmethanethiol
CID 7363
2-Ethylfuran
CID 18554
2-Methyl-3(2-furyl)acrolein
CID 6210220
3-(5-Methyl-2-furyl)prop-2-enal
CID 11434978
3-(2-Furyl)acrolein
CID 12174
Furfurylideneacetone
CID 212930
2-Furfurylidenebutyraldehyde
CID 6435826
Atractylodin
CID 5321047
Malononitrile, furfurylidene-
CID 18606
Furfuralacetone
CID 735940

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)prop-2-ynenitrile?
The IUPAC name of 3-(furan-2-yl)prop-2-ynenitrile (CID 12540466) is 3-(furan-2-yl)prop-2-ynenitrile.
What is the SMILES notation for 3-(furan-2-yl)prop-2-ynenitrile?
The canonical SMILES for 3-(furan-2-yl)prop-2-ynenitrile is N#CC#Cc1ccco1.
What is the InChIKey of 3-(furan-2-yl)prop-2-ynenitrile?
The InChIKey is GDIJGPZPJJHYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3NO/c8-5-1-3-7-4-2-6-9-7/h2,4,6H.
What are the key properties of 3-(furan-2-yl)prop-2-ynenitrile?
3-(furan-2-yl)prop-2-ynenitrile has a molecular weight of 117.11 g/mol, XLogP of 1.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)prop-2-ynenitrile is sourced from PubChem (CID 12540466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).