(5Z)-5-(isocyanomethylidene)-4-methylfuran-2-one

C7H5NO2 — CID 5476532

IUPAC(5Z)-5-(isocyanomethylidene)-4-methylfuran-2-one
SMILES[C-]#[N+]/C=C1\OC(=O)C=C1C
InChIInChI=1S/C7H5NO2/c1-5-3-7(9)10-6(5)4-8-2/h3-4H,1H3/b6-4-
InChIKeyRFUVJSMTFLHTJZ-XQRVVYSFSA-N
MW135.12 g/mol
LogP1.25
Rot. Bonds

About (5Z)-5-(isocyanomethylidene)-4-methylfuran-2-one

(5Z)-5-(isocyanomethylidene)-4-methylfuran-2-one (PubChem CID 5476532) has the molecular formula C7H5NO2 and a molecular weight of 135.12 g/mol. Its IUPAC name is (5Z)-5-(isocyanomethylidene)-4-methylfuran-2-one.

Molecular Properties

Compound Name(5Z)-5-(isocyanomethylidene)-4-methylfuran-2-one
PubChem CID5476532
Molecular FormulaC7H5NO2
Molecular Weight135.12 g/mol
Exact Mass135.03
IUPAC Name(5Z)-5-(isocyanomethylidene)-4-methylfuran-2-one
SMILES[C-]#[N+]/C=C1\OC(=O)C=C1C
InChIInChI=1S/C7H5NO2/c1-5-3-7(9)10-6(5)4-8-2/h3-4H,1H3/b6-4-
InChIKeyRFUVJSMTFLHTJZ-XQRVVYSFSA-N
XLogP1.25
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.12
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methylidyne-[(3-methyl-5-oxofuran-2-ylidene)methyl]azanium
CID 5200836
methylidyne-[(Z)-(3-methyl-5-oxofuran-2-ylidene)methyl]azanium
CID 6333435

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(isocyanomethylidene)-4-methylfuran-2-one?
The IUPAC name of (5Z)-5-(isocyanomethylidene)-4-methylfuran-2-one (CID 5476532) is (5Z)-5-(isocyanomethylidene)-4-methylfuran-2-one.
What is the SMILES notation for (5Z)-5-(isocyanomethylidene)-4-methylfuran-2-one?
The canonical SMILES for (5Z)-5-(isocyanomethylidene)-4-methylfuran-2-one is [C-]#[N+]/C=C1\OC(=O)C=C1C.
What is the InChIKey of (5Z)-5-(isocyanomethylidene)-4-methylfuran-2-one?
The InChIKey is RFUVJSMTFLHTJZ-XQRVVYSFSA-N. The full InChI is InChI=1S/C7H5NO2/c1-5-3-7(9)10-6(5)4-8-2/h3-4H,1H3/b6-4-.
What are the key properties of (5Z)-5-(isocyanomethylidene)-4-methylfuran-2-one?
(5Z)-5-(isocyanomethylidene)-4-methylfuran-2-one has a molecular weight of 135.12 g/mol, XLogP of 1.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(isocyanomethylidene)-4-methylfuran-2-one is sourced from PubChem (CID 5476532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).