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

C21H13BrN2O3 — CID 19655722

IUPAC(5Z)-5-[(3-bromophenyl)methylidene]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2cccc3ccccc23)C(=O)/C1=C\c1cccc(Br)c1
InChIInChI=1S/C21H13BrN2O3/c22-15-8-3-5-13(11-15)12-17-19(25)23-21(27)24(20(17)26)18-10-4-7-14-6-1-2-9-16(14)18/h1-12H,(H,23,25,27)/b17-12-
InChIKeyGHCVGRYEMLFZHQ-ATVHPVEESA-N
MW421.25 g/mol
LogP4.27
Rot. Bonds2

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

(5Z)-5-[(3-bromophenyl)methylidene]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione (PubChem CID 19655722) has the molecular formula C21H13BrN2O3 and a molecular weight of 421.25 g/mol. Its IUPAC name is (5Z)-5-[(3-bromophenyl)methylidene]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[(3-bromophenyl)methylidene]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione
PubChem CID19655722
Molecular FormulaC21H13BrN2O3
Molecular Weight421.25 g/mol
Exact Mass420.01
IUPAC Name(5Z)-5-[(3-bromophenyl)methylidene]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2cccc3ccccc23)C(=O)/C1=C\c1cccc(Br)c1
InChIInChI=1S/C21H13BrN2O3/c22-15-8-3-5-13(11-15)12-17-19(25)23-21(27)24(20(17)26)18-10-4-7-14-6-1-2-9-16(14)18/h1-12H,(H,23,25,27)/b17-12-
InChIKeyGHCVGRYEMLFZHQ-ATVHPVEESA-N
XLogP4.27
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-5-[(3-bromophenyl)methylidene]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[(3-bromophenyl)methylidene]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione (CID 19655722) is (5Z)-5-[(3-bromophenyl)methylidene]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[(3-bromophenyl)methylidene]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[(3-bromophenyl)methylidene]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2cccc3ccccc23)C(=O)/C1=C\c1cccc(Br)c1.
What is the InChIKey of (5Z)-5-[(3-bromophenyl)methylidene]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione?
The InChIKey is GHCVGRYEMLFZHQ-ATVHPVEESA-N. The full InChI is InChI=1S/C21H13BrN2O3/c22-15-8-3-5-13(11-15)12-17-19(25)23-21(27)24(20(17)26)18-10-4-7-14-6-1-2-9-16(14)18/h1-12H,(H,23,25,27)/b17-12-.
What are the key properties of (5Z)-5-[(3-bromophenyl)methylidene]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione?
(5Z)-5-[(3-bromophenyl)methylidene]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione has a molecular weight of 421.25 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-bromophenyl)methylidene]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 19655722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).