(5E)-1-(5-chloro-2-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione

C16H11ClN2O4 — CID 126217694

IUPAC(5E)-1-(5-chloro-2-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(Cl)cc1N1C(=O)NC(=O)/C(=C\c2ccco2)C1=O
InChIInChI=1S/C16H11ClN2O4/c1-9-4-5-10(17)7-13(9)19-15(21)12(14(20)18-16(19)22)8-11-3-2-6-23-11/h2-8H,1H3,(H,18,20,22)/b12-8+
InChIKeyJMCUBZPEFFABOK-XYOKQWHBSA-N
MW330.73 g/mol
LogP2.91
Rot. Bonds2

About (5E)-1-(5-chloro-2-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione

(5E)-1-(5-chloro-2-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione (PubChem CID 126217694) has the molecular formula C16H11ClN2O4 and a molecular weight of 330.73 g/mol. Its IUPAC name is (5E)-1-(5-chloro-2-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(5-chloro-2-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
PubChem CID126217694
Molecular FormulaC16H11ClN2O4
Molecular Weight330.73 g/mol
Exact Mass330.04
IUPAC Name(5E)-1-(5-chloro-2-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(Cl)cc1N1C(=O)NC(=O)/C(=C\c2ccco2)C1=O
InChIInChI=1S/C16H11ClN2O4/c1-9-4-5-10(17)7-13(9)19-15(21)12(14(20)18-16(19)22)8-11-3-2-6-23-11/h2-8H,1H3,(H,18,20,22)/b12-8+
InChIKeyJMCUBZPEFFABOK-XYOKQWHBSA-N
XLogP2.91
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.73
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-chloro-4-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 930498
(5E)-1-(4-chlorophenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2179731
1-(2-chlorophenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 3928300
(5E)-1-(4-bromo-3-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2266185
5-(furan-2-ylmethylidene)-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 747605
(5Z)-1-(4-chlorophenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 867946
2-[4-chloro-2-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 2179226
1-(4-fluorophenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 3128350
(5Z)-5-(furan-2-ylmethylidene)-1-quinolin-8-yl-1,3-diazinane-2,4,6-trione
CID 59072167
(5E)-1-(3-chloro-4-methylphenyl)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 2300583
1-(3-chloro-4-methylphenyl)-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 1329965
(4E)-1-(3-chloro-4-methylphenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione
CID 6934966

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(5-chloro-2-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(5-chloro-2-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione (CID 126217694) is (5E)-1-(5-chloro-2-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(5-chloro-2-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(5-chloro-2-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione is Cc1ccc(Cl)cc1N1C(=O)NC(=O)/C(=C\c2ccco2)C1=O.
What is the InChIKey of (5E)-1-(5-chloro-2-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The InChIKey is JMCUBZPEFFABOK-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H11ClN2O4/c1-9-4-5-10(17)7-13(9)19-15(21)12(14(20)18-16(19)22)8-11-3-2-6-23-11/h2-8H,1H3,(H,18,20,22)/b12-8+.
What are the key properties of (5E)-1-(5-chloro-2-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
(5E)-1-(5-chloro-2-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione has a molecular weight of 330.73 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(5-chloro-2-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126217694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).