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

C15H16N4O5 — CID 3099761

IUPAC5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2ccc(N(C)C)c([N+](=O)[O-])c2)C(=O)N(C)C1=O
InChIInChI=1S/C15H16N4O5/c1-16(2)11-6-5-9(8-12(11)19(23)24)7-10-13(20)17(3)15(22)18(4)14(10)21/h5-8H,1-4H3
InChIKeyDKHRKVCDDSZZHN-UHFFFAOYSA-N
MW332.32 g/mol
LogP1.09
Rot. Bonds3

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

5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 3099761) has the molecular formula C15H16N4O5 and a molecular weight of 332.32 g/mol. Its IUPAC name is 5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID3099761
Molecular FormulaC15H16N4O5
Molecular Weight332.32 g/mol
Exact Mass332.11
IUPAC Name5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2ccc(N(C)C)c([N+](=O)[O-])c2)C(=O)N(C)C1=O
InChIInChI=1S/C15H16N4O5/c1-16(2)11-6-5-9(8-12(11)19(23)24)7-10-13(20)17(3)15(22)18(4)14(10)21/h5-8H,1-4H3
InChIKeyDKHRKVCDDSZZHN-UHFFFAOYSA-N
XLogP1.09
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 51.09
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': 'anil_di_alk_B(251)', '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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 3099761) is 5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CN1C(=O)C(=Cc2ccc(N(C)C)c([N+](=O)[O-])c2)C(=O)N(C)C1=O.
What is the InChIKey of 5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is DKHRKVCDDSZZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5/c1-16(2)11-6-5-9(8-12(11)19(23)24)7-10-13(20)17(3)15(22)18(4)14(10)21/h5-8H,1-4H3.
What are the key properties of 5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 332.32 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3099761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).