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

C16H11ClN2O4 — CID 930498

IUPAC1-(3-chloro-4-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)C(=Cc3ccco3)C2=O)cc1Cl
InChIInChI=1S/C16H11ClN2O4/c1-9-4-5-10(7-13(9)17)19-15(21)12(14(20)18-16(19)22)8-11-3-2-6-23-11/h2-8H,1H3,(H,18,20,22)
InChIKeyYENSSQXGEPJOGY-UHFFFAOYSA-N
MW330.73 g/mol
LogP2.91
Rot. Bonds2

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

1-(3-chloro-4-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione (PubChem CID 930498) has the molecular formula C16H11ClN2O4 and a molecular weight of 330.73 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
PubChem CID930498
Molecular FormulaC16H11ClN2O4
Molecular Weight330.73 g/mol
Exact Mass330.04
IUPAC Name1-(3-chloro-4-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)C(=Cc3ccco3)C2=O)cc1Cl
InChIInChI=1S/C16H11ClN2O4/c1-9-4-5-10(7-13(9)17)19-15(21)12(14(20)18-16(19)22)8-11-3-2-6-23-11/h2-8H,1H3,(H,18,20,22)
InChIKeyYENSSQXGEPJOGY-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione (CID 930498) is 1-(3-chloro-4-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione is Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccco3)C2=O)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The InChIKey is YENSSQXGEPJOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O4/c1-9-4-5-10(7-13(9)17)19-15(21)12(14(20)18-16(19)22)8-11-3-2-6-23-11/h2-8H,1H3,(H,18,20,22).
What are the key properties of 1-(3-chloro-4-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
1-(3-chloro-4-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 1-(3-chloro-4-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 930498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).