2-isocyano-5-methylfuran

C6H5NO — CID 20691941

IUPAC2-isocyano-5-methylfuran
SMILES[C-]#[N+]c1ccc(C)o1
InChIInChI=1S/C6H5NO/c1-5-3-4-6(7-2)8-5/h3-4H,1H3
InChIKeyMVSKHMHGTLDXDY-UHFFFAOYSA-N
MW107.11 g/mol
LogP2.14
Rot. Bonds

About 2-isocyano-5-methylfuran

2-isocyano-5-methylfuran (PubChem CID 20691941) has the molecular formula C6H5NO and a molecular weight of 107.11 g/mol. Its IUPAC name is 2-isocyano-5-methylfuran.

Molecular Properties

Compound Name2-isocyano-5-methylfuran
PubChem CID20691941
Molecular FormulaC6H5NO
Molecular Weight107.11 g/mol
Exact Mass107.04
IUPAC Name2-isocyano-5-methylfuran
SMILES[C-]#[N+]c1ccc(C)o1
InChIInChI=1S/C6H5NO/c1-5-3-4-6(7-2)8-5/h3-4H,1H3
InChIKeyMVSKHMHGTLDXDY-UHFFFAOYSA-N
XLogP2.14
TPSA17.50 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.11
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-isocyano-5-methylfuran?
The IUPAC name of 2-isocyano-5-methylfuran (CID 20691941) is 2-isocyano-5-methylfuran.
What is the SMILES notation for 2-isocyano-5-methylfuran?
The canonical SMILES for 2-isocyano-5-methylfuran is [C-]#[N+]c1ccc(C)o1.
What is the InChIKey of 2-isocyano-5-methylfuran?
The InChIKey is MVSKHMHGTLDXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO/c1-5-3-4-6(7-2)8-5/h3-4H,1H3.
What are the key properties of 2-isocyano-5-methylfuran?
2-isocyano-5-methylfuran has a molecular weight of 107.11 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-5-methylfuran is sourced from PubChem (CID 20691941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).