(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione

C18H11ClN2O5 — CID 2274164

IUPAC(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccccc2Cl)C(=O)/C1=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C18H11ClN2O5/c19-12-3-1-2-4-13(12)21-17(23)11(16(22)20-18(21)24)7-10-5-6-14-15(8-10)26-9-25-14/h1-8H,9H2,(H,20,22,24)/b11-7-
InChIKeySEQGWEINWMHTJH-XFFZJAGNSA-N
MW370.75 g/mol
LogP2.74
Rot. Bonds2

About (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 2274164) has the molecular formula C18H11ClN2O5 and a molecular weight of 370.75 g/mol. Its IUPAC name is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID2274164
Molecular FormulaC18H11ClN2O5
Molecular Weight370.75 g/mol
Exact Mass370.04
IUPAC Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccccc2Cl)C(=O)/C1=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C18H11ClN2O5/c19-12-3-1-2-4-13(12)21-17(23)11(16(22)20-18(21)24)7-10-5-6-14-15(8-10)26-9-25-14/h1-8H,9H2,(H,20,22,24)/b11-7-
InChIKeySEQGWEINWMHTJH-XFFZJAGNSA-N
XLogP2.74
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.75
LogP ≤ 52.74
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'}

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Related Compounds

5-(1,3-benzodioxol-5-ylmethylidene)-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione
CID 1069769
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 2261730
5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-1,3-diazinane-2,4,6-trione
CID 703523
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(2,5-dimethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 5351096
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50874260
5-[(3-bromo-4-methoxyphenyl)methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2849948
(5Z)-1-(1,3-benzodioxol-5-yl)-5-[(1-phenylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50855075
(5E)-1-(1,3-benzodioxol-5-yl)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2190053
1-(2-chlorophenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 3928300
(5E)-1-(1,3-benzodioxol-5-yl)-5-[(3-phenoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2275017
(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1H-indol-2-one
CID 964069
5-(1,3-benzodioxol-5-ylmethylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 1356679

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione (CID 2274164) is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccccc2Cl)C(=O)/C1=C\c1ccc2c(c1)OCO2.
What is the InChIKey of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is SEQGWEINWMHTJH-XFFZJAGNSA-N. The full InChI is InChI=1S/C18H11ClN2O5/c19-12-3-1-2-4-13(12)21-17(23)11(16(22)20-18(21)24)7-10-5-6-14-15(8-10)26-9-25-14/h1-8H,9H2,(H,20,22,24)/b11-7-.
What are the key properties of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione?
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 370.75 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2274164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).