5-(furan-2-ylmethylidene)-1,2,2,3-tetramethyl-1,3-diazinane-4,6-dione

C13H16N2O3 — CID 137477472

IUPAC5-(furan-2-ylmethylidene)-1,2,2,3-tetramethyl-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(=Cc2ccco2)C(=O)N(C)C1(C)C
InChIInChI=1S/C13H16N2O3/c1-13(2)14(3)11(16)10(12(17)15(13)4)8-9-6-5-7-18-9/h5-8H,1-4H3
InChIKeyNEGRQILMJPUWBL-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.33
Rot. Bonds1

About 5-(furan-2-ylmethylidene)-1,2,2,3-tetramethyl-1,3-diazinane-4,6-dione

5-(furan-2-ylmethylidene)-1,2,2,3-tetramethyl-1,3-diazinane-4,6-dione (PubChem CID 137477472) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 5-(furan-2-ylmethylidene)-1,2,2,3-tetramethyl-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(furan-2-ylmethylidene)-1,2,2,3-tetramethyl-1,3-diazinane-4,6-dione
PubChem CID137477472
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name5-(furan-2-ylmethylidene)-1,2,2,3-tetramethyl-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(=Cc2ccco2)C(=O)N(C)C1(C)C
InChIInChI=1S/C13H16N2O3/c1-13(2)14(3)11(16)10(12(17)15(13)4)8-9-6-5-7-18-9/h5-8H,1-4H3
InChIKeyNEGRQILMJPUWBL-UHFFFAOYSA-N
XLogP1.33
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1,2-bis(4-chlorophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione
CID 127036806
(4E)-4-(furan-2-ylmethylidene)-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 5378480
(5Z)-1-ethyl-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5425485
1-(4-chlorophenyl)-5-(furan-2-ylmethylidene)-2,2-dimethyl-1,3-diazinane-4,6-dione
CID 150435671
1-butyl-3-(3-chloropropyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 4279308
(5Z)-5-(furan-2-ylmethylidene)-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione
CID 126021521
1-(4-fluorophenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 3128350
(4E)-3-(furan-2-yl)-4-(furan-2-ylmethylidene)-1,2-oxazol-5-one
CID 671181
(5Z)-1-(4-chlorophenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 867946
(5E)-1-(4-chlorophenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2179731
5-(furan-2-ylmethylidene)-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 747605
(5Z)-5-(furan-2-ylmethylidene)-1,3-dimethyl-1,3-diazinane-2,4-dione
CID 177456796

Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-ylmethylidene)-1,2,2,3-tetramethyl-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(furan-2-ylmethylidene)-1,2,2,3-tetramethyl-1,3-diazinane-4,6-dione (CID 137477472) is 5-(furan-2-ylmethylidene)-1,2,2,3-tetramethyl-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(furan-2-ylmethylidene)-1,2,2,3-tetramethyl-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(furan-2-ylmethylidene)-1,2,2,3-tetramethyl-1,3-diazinane-4,6-dione is CN1C(=O)C(=Cc2ccco2)C(=O)N(C)C1(C)C.
What is the InChIKey of 5-(furan-2-ylmethylidene)-1,2,2,3-tetramethyl-1,3-diazinane-4,6-dione?
The InChIKey is NEGRQILMJPUWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-13(2)14(3)11(16)10(12(17)15(13)4)8-9-6-5-7-18-9/h5-8H,1-4H3.
What are the key properties of 5-(furan-2-ylmethylidene)-1,2,2,3-tetramethyl-1,3-diazinane-4,6-dione?
5-(furan-2-ylmethylidene)-1,2,2,3-tetramethyl-1,3-diazinane-4,6-dione has a molecular weight of 248.28 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-ylmethylidene)-1,2,2,3-tetramethyl-1,3-diazinane-4,6-dione is sourced from PubChem (CID 137477472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).