[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 2-bromobenzoate

C19H13BrN2O6 — CID 19589061

IUPAC[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 2-bromobenzoate
SMILESCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OC(=O)c1ccccc1Br
InChIInChI=1S/C19H13BrN2O6/c1-27-15-9-10(8-12-16(23)21-19(26)22-17(12)24)6-7-14(15)28-18(25)11-4-2-3-5-13(11)20/h2-9H,1H3,(H2,21,22,23,24,26)
InChIKeyHKPJDHMCGNTRML-UHFFFAOYSA-N
MW445.23 g/mol
LogP2.43
Rot. Bonds4

About [2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 2-bromobenzoate

[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 2-bromobenzoate (PubChem CID 19589061) has the molecular formula C19H13BrN2O6 and a molecular weight of 445.23 g/mol. Its IUPAC name is [2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 2-bromobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 2-bromobenzoate
PubChem CID19589061
Molecular FormulaC19H13BrN2O6
Molecular Weight445.23 g/mol
Exact Mass444.00
IUPAC Name[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 2-bromobenzoate
SMILESCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OC(=O)c1ccccc1Br
InChIInChI=1S/C19H13BrN2O6/c1-27-15-9-10(8-12-16(23)21-19(26)22-17(12)24)6-7-14(15)28-18(25)11-4-2-3-5-13(11)20/h2-9H,1H3,(H2,21,22,23,24,26)
InChIKeyHKPJDHMCGNTRML-UHFFFAOYSA-N
XLogP2.43
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.23
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 2-bromobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 4616498
[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 3-methoxybenzoate
CID 1295687
[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] benzoate
CID 5191709
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-bromobenzoate
CID 1187427
2-[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 2864312
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-iodobenzoate
CID 3686870
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5335495
[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-methoxyphenyl] acetate
CID 54271325
5-[(4-butoxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126414957
[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-methoxyphenyl] 2-bromobenzoate
CID 2918843
[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] benzenesulfonate
CID 2267364
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 727477

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 2-bromobenzoate?
The IUPAC name of [2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 2-bromobenzoate (CID 19589061) is [2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 2-bromobenzoate.
What is the SMILES notation for [2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 2-bromobenzoate?
The canonical SMILES for [2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 2-bromobenzoate is COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OC(=O)c1ccccc1Br.
What is the InChIKey of [2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 2-bromobenzoate?
The InChIKey is HKPJDHMCGNTRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN2O6/c1-27-15-9-10(8-12-16(23)21-19(26)22-17(12)24)6-7-14(15)28-18(25)11-4-2-3-5-13(11)20/h2-9H,1H3,(H2,21,22,23,24,26).
What are the key properties of [2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 2-bromobenzoate?
[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 2-bromobenzoate has a molecular weight of 445.23 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 2-bromobenzoate is sourced from PubChem (CID 19589061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).