(5E)-1-methyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

C14H11N3O5 — CID 2201779

IUPAC(5E)-1-methyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)NC(=O)/C(=C\C=C\c2ccccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C14H11N3O5/c1-16-13(19)10(12(18)15-14(16)20)7-4-6-9-5-2-3-8-11(9)17(21)22/h2-8H,1H3,(H,15,18,20)/b6-4+,10-7+
InChIKeyGUTFXWGJLKVBNU-AGLLBGTNSA-N
MW301.26 g/mol
LogP1.24
Rot. Bonds3

About (5E)-1-methyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-methyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2201779) has the molecular formula C14H11N3O5 and a molecular weight of 301.26 g/mol. Its IUPAC name is (5E)-1-methyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-methyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2201779
Molecular FormulaC14H11N3O5
Molecular Weight301.26 g/mol
Exact Mass301.07
IUPAC Name(5E)-1-methyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)NC(=O)/C(=C\C=C\c2ccccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C14H11N3O5/c1-16-13(19)10(12(18)15-14(16)20)7-4-6-9-5-2-3-8-11(9)17(21)22/h2-8H,1H3,(H,15,18,20)/b6-4+,10-7+
InChIKeyGUTFXWGJLKVBNU-AGLLBGTNSA-N
XLogP1.24
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (5E)-1-methyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-methyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione (CID 2201779) is (5E)-1-methyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-methyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-methyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione is CN1C(=O)NC(=O)/C(=C\C=C\c2ccccc2[N+](=O)[O-])C1=O.
What is the InChIKey of (5E)-1-methyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is GUTFXWGJLKVBNU-AGLLBGTNSA-N. The full InChI is InChI=1S/C14H11N3O5/c1-16-13(19)10(12(18)15-14(16)20)7-4-6-9-5-2-3-8-11(9)17(21)22/h2-8H,1H3,(H,15,18,20)/b6-4+,10-7+.
What are the key properties of (5E)-1-methyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-methyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 301.26 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-methyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2201779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).