5-methylfuran-3-carbonyl isocyanate

C7H5NO3 — CID 103512968

IUPAC5-methylfuran-3-carbonyl isocyanate
SMILESCc1cc(C(=O)N=C=O)co1
InChIInChI=1S/C7H5NO3/c1-5-2-6(3-11-5)7(10)8-4-9/h2-3H,1H3
InChIKeyKFERQVHYYBPDIZ-UHFFFAOYSA-N
MW151.12 g/mol
LogP1.06
Rot. Bonds1

About 5-methylfuran-3-carbonyl isocyanate

5-methylfuran-3-carbonyl isocyanate (PubChem CID 103512968) has the molecular formula C7H5NO3 and a molecular weight of 151.12 g/mol. Its IUPAC name is 5-methylfuran-3-carbonyl isocyanate.

Molecular Properties

Compound Name5-methylfuran-3-carbonyl isocyanate
PubChem CID103512968
Molecular FormulaC7H5NO3
Molecular Weight151.12 g/mol
Exact Mass151.03
IUPAC Name5-methylfuran-3-carbonyl isocyanate
SMILESCc1cc(C(=O)N=C=O)co1
InChIInChI=1S/C7H5NO3/c1-5-2-6(3-11-5)7(10)8-4-9/h2-3H,1H3
InChIKeyKFERQVHYYBPDIZ-UHFFFAOYSA-N
XLogP1.06
TPSA59.64 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.12
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methylfuran-3-carbonyl isocyanate?
The IUPAC name of 5-methylfuran-3-carbonyl isocyanate (CID 103512968) is 5-methylfuran-3-carbonyl isocyanate.
What is the SMILES notation for 5-methylfuran-3-carbonyl isocyanate?
The canonical SMILES for 5-methylfuran-3-carbonyl isocyanate is Cc1cc(C(=O)N=C=O)co1.
What is the InChIKey of 5-methylfuran-3-carbonyl isocyanate?
The InChIKey is KFERQVHYYBPDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO3/c1-5-2-6(3-11-5)7(10)8-4-9/h2-3H,1H3.
What are the key properties of 5-methylfuran-3-carbonyl isocyanate?
5-methylfuran-3-carbonyl isocyanate has a molecular weight of 151.12 g/mol, XLogP of 1.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylfuran-3-carbonyl isocyanate is sourced from PubChem (CID 103512968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).