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

C14H11BrN2O6 — CID 1220912

IUPAC[5-bromo-2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] acetate
SMILESCOc1cc(C=C2C(=O)NC(=O)NC2=O)c(Br)cc1OC(C)=O
InChIInChI=1S/C14H11BrN2O6/c1-6(18)23-11-5-9(15)7(4-10(11)22-2)3-8-12(19)16-14(21)17-13(8)20/h3-5H,1-2H3,(H2,16,17,19,20,21)
InChIKeyGIHTZYZMVKLWKF-UHFFFAOYSA-N
MW383.15 g/mol
LogP1.13
Rot. Bonds3

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

[5-bromo-2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] acetate (PubChem CID 1220912) has the molecular formula C14H11BrN2O6 and a molecular weight of 383.15 g/mol. Its IUPAC name is [5-bromo-2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] acetate.

Molecular Properties

Compound Name[5-bromo-2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] acetate
PubChem CID1220912
Molecular FormulaC14H11BrN2O6
Molecular Weight383.15 g/mol
Exact Mass381.98
IUPAC Name[5-bromo-2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] acetate
SMILESCOc1cc(C=C2C(=O)NC(=O)NC2=O)c(Br)cc1OC(C)=O
InChIInChI=1S/C14H11BrN2O6/c1-6(18)23-11-5-9(15)7(4-10(11)22-2)3-8-12(19)16-14(21)17-13(8)20/h3-5H,1-2H3,(H2,16,17,19,20,21)
InChIKeyGIHTZYZMVKLWKF-UHFFFAOYSA-N
XLogP1.13
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.15
LogP ≤ 51.13
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 [5-bromo-2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] acetate 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

(5E)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 124646332
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 798139
(5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 697114
[4-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-5-bromo-2-methoxyphenyl] acetate
CID 1217417
[5-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenyl] benzoate
CID 168599407
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5335495
CID 88905025
CID 88905025
[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-methoxyphenyl] acetate
CID 54271325
3-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-chloro-1H-indol-2-one
CID 4815875
[4-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-5-bromo-2-methoxyphenyl] acetate
CID 1012411
[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 2-bromobenzoate
CID 19589061
(5E)-5-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]imidazolidine-2,4-dione
CID 126053106

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] acetate?
The IUPAC name of [5-bromo-2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] acetate (CID 1220912) is [5-bromo-2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] acetate.
What is the SMILES notation for [5-bromo-2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] acetate?
The canonical SMILES for [5-bromo-2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] acetate is COc1cc(C=C2C(=O)NC(=O)NC2=O)c(Br)cc1OC(C)=O.
What is the InChIKey of [5-bromo-2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] acetate?
The InChIKey is GIHTZYZMVKLWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O6/c1-6(18)23-11-5-9(15)7(4-10(11)22-2)3-8-12(19)16-14(21)17-13(8)20/h3-5H,1-2H3,(H2,16,17,19,20,21).
What are the key properties of [5-bromo-2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] acetate?
[5-bromo-2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] acetate has a molecular weight of 383.15 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] acetate is sourced from PubChem (CID 1220912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).