5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C17H12ClN3O6 — CID 3106793

IUPAC5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C(=O)N(C)C1=O
InChIInChI=1S/C17H12ClN3O6/c1-19-15(22)12(16(23)20(2)17(19)24)8-10-4-6-14(27-10)11-7-9(21(25)26)3-5-13(11)18/h3-8H,1-2H3
InChIKeyWKASQMYZMXBNLY-UHFFFAOYSA-N
MW389.75 g/mol
LogP2.94
Rot. Bonds3

About 5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 3106793) has the molecular formula C17H12ClN3O6 and a molecular weight of 389.75 g/mol. Its IUPAC name is 5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID3106793
Molecular FormulaC17H12ClN3O6
Molecular Weight389.75 g/mol
Exact Mass389.04
IUPAC Name5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C(=O)N(C)C1=O
InChIInChI=1S/C17H12ClN3O6/c1-19-15(22)12(16(23)20(2)17(19)24)8-10-4-6-14(27-10)11-7-9(21(25)26)3-5-13(11)18/h3-8H,1-2H3
InChIKeyWKASQMYZMXBNLY-UHFFFAOYSA-N
XLogP2.94
TPSA113.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.75
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 3106793) is 5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CN1C(=O)C(=Cc2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C(=O)N(C)C1=O.
What is the InChIKey of 5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is WKASQMYZMXBNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O6/c1-19-15(22)12(16(23)20(2)17(19)24)8-10-4-6-14(27-10)11-7-9(21(25)26)3-5-13(11)18/h3-8H,1-2H3.
What are the key properties of 5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 389.75 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3106793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).