5-(hydroxymethyl)furan-2-carbonitrile

C6H5NO2 — CID 3021406

IUPAC5-(hydroxymethyl)furan-2-carbonitrile
SMILESN#Cc1ccc(CO)o1
InChIInChI=1S/C6H5NO2/c7-3-5-1-2-6(4-8)9-5/h1-2,8H,4H2
InChIKeyXAOLIZQQNMUXQB-UHFFFAOYSA-N
MW123.11 g/mol
LogP0.64
Rot. Bonds1

About 5-(hydroxymethyl)furan-2-carbonitrile

5-(hydroxymethyl)furan-2-carbonitrile (PubChem CID 3021406) has the molecular formula C6H5NO2 and a molecular weight of 123.11 g/mol. Its IUPAC name is 5-(hydroxymethyl)furan-2-carbonitrile.

Molecular Properties

Compound Name5-(hydroxymethyl)furan-2-carbonitrile
PubChem CID3021406
Molecular FormulaC6H5NO2
Molecular Weight123.11 g/mol
Exact Mass123.03
IUPAC Name5-(hydroxymethyl)furan-2-carbonitrile
SMILESN#Cc1ccc(CO)o1
InChIInChI=1S/C6H5NO2/c7-3-5-1-2-6(4-8)9-5/h1-2,8H,4H2
InChIKeyXAOLIZQQNMUXQB-UHFFFAOYSA-N
XLogP0.64
TPSA57.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.11
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)furan-2-carbonitrile?
The IUPAC name of 5-(hydroxymethyl)furan-2-carbonitrile (CID 3021406) is 5-(hydroxymethyl)furan-2-carbonitrile.
What is the SMILES notation for 5-(hydroxymethyl)furan-2-carbonitrile?
The canonical SMILES for 5-(hydroxymethyl)furan-2-carbonitrile is N#Cc1ccc(CO)o1.
What is the InChIKey of 5-(hydroxymethyl)furan-2-carbonitrile?
The InChIKey is XAOLIZQQNMUXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2/c7-3-5-1-2-6(4-8)9-5/h1-2,8H,4H2.
What are the key properties of 5-(hydroxymethyl)furan-2-carbonitrile?
5-(hydroxymethyl)furan-2-carbonitrile has a molecular weight of 123.11 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)furan-2-carbonitrile is sourced from PubChem (CID 3021406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).