(5E)-1-[(2-chlorophenyl)methyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

C17H14ClN3O3 — CID 2186482

IUPAC(5E)-1-[(2-chlorophenyl)methyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCn1cccc1/C=C1\C(=O)NC(=O)N(Cc2ccccc2Cl)C1=O
InChIInChI=1S/C17H14ClN3O3/c1-20-8-4-6-12(20)9-13-15(22)19-17(24)21(16(13)23)10-11-5-2-3-7-14(11)18/h2-9H,10H2,1H3,(H,19,22,24)/b13-9+
InChIKeyOCLFLRLSJRUZLN-UKTHLTGXSA-N
MW343.77 g/mol
LogP2.34
Rot. Bonds3

About (5E)-1-[(2-chlorophenyl)methyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-[(2-chlorophenyl)methyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2186482) has the molecular formula C17H14ClN3O3 and a molecular weight of 343.77 g/mol. Its IUPAC name is (5E)-1-[(2-chlorophenyl)methyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-[(2-chlorophenyl)methyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2186482
Molecular FormulaC17H14ClN3O3
Molecular Weight343.77 g/mol
Exact Mass343.07
IUPAC Name(5E)-1-[(2-chlorophenyl)methyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCn1cccc1/C=C1\C(=O)NC(=O)N(Cc2ccccc2Cl)C1=O
InChIInChI=1S/C17H14ClN3O3/c1-20-8-4-6-12(20)9-13-15(22)19-17(24)21(16(13)23)10-11-5-2-3-7-14(11)18/h2-9H,10H2,1H3,(H,19,22,24)/b13-9+
InChIKeyOCLFLRLSJRUZLN-UKTHLTGXSA-N
XLogP2.34
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 52.34
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 (5E)-1-[(2-chlorophenyl)methyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-[(2-chlorophenyl)methyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 2186482) is (5E)-1-[(2-chlorophenyl)methyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-[(2-chlorophenyl)methyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-[(2-chlorophenyl)methyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is Cn1cccc1/C=C1\C(=O)NC(=O)N(Cc2ccccc2Cl)C1=O.
What is the InChIKey of (5E)-1-[(2-chlorophenyl)methyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is OCLFLRLSJRUZLN-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H14ClN3O3/c1-20-8-4-6-12(20)9-13-15(22)19-17(24)21(16(13)23)10-11-5-2-3-7-14(11)18/h2-9H,10H2,1H3,(H,19,22,24)/b13-9+.
What are the key properties of (5E)-1-[(2-chlorophenyl)methyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-[(2-chlorophenyl)methyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 343.77 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-[(2-chlorophenyl)methyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2186482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).