(5Z)-1-benzyl-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

C17H15N3O3 — CID 919550

IUPAC(5Z)-1-benzyl-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCn1cccc1/C=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C17H15N3O3/c1-19-9-5-8-13(19)10-14-15(21)18-17(23)20(16(14)22)11-12-6-3-2-4-7-12/h2-10H,11H2,1H3,(H,18,21,23)/b14-10-
InChIKeyNDLGXFLRQWAXEY-UVTDQMKNSA-N
MW309.33 g/mol
LogP1.69
Rot. Bonds3

About (5Z)-1-benzyl-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-benzyl-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 919550) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is (5Z)-1-benzyl-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-benzyl-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID919550
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name(5Z)-1-benzyl-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCn1cccc1/C=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C17H15N3O3/c1-19-9-5-8-13(19)10-14-15(21)18-17(23)20(16(14)22)11-12-6-3-2-4-7-12/h2-10H,11H2,1H3,(H,18,21,23)/b14-10-
InChIKeyNDLGXFLRQWAXEY-UVTDQMKNSA-N
XLogP1.69
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.69
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 (5Z)-1-benzyl-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-benzyl-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 919550) is (5Z)-1-benzyl-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-benzyl-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-benzyl-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is Cn1cccc1/C=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of (5Z)-1-benzyl-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is NDLGXFLRQWAXEY-UVTDQMKNSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-19-9-5-8-13(19)10-14-15(21)18-17(23)20(16(14)22)11-12-6-3-2-4-7-12/h2-10H,11H2,1H3,(H,18,21,23)/b14-10-.
What are the key properties of (5Z)-1-benzyl-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-benzyl-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 309.33 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-benzyl-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 919550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).