2-[2-bromo-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid

C14H11BrN2O7 — CID 50871454

IUPAC2-[2-bromo-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
SMILESCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCC(=O)O
InChIInChI=1S/C14H11BrN2O7/c1-23-9-4-6(3-8(15)11(9)24-5-10(18)19)2-7-12(20)16-14(22)17-13(7)21/h2-4H,5H2,1H3,(H,18,19)(H2,16,17,20,21,22)
InChIKeyNIINQIBJUVMKGI-UHFFFAOYSA-N
MW399.15 g/mol
LogP0.67
Rot. Bonds5

About 2-[2-bromo-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid

2-[2-bromo-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid (PubChem CID 50871454) has the molecular formula C14H11BrN2O7 and a molecular weight of 399.15 g/mol. Its IUPAC name is 2-[2-bromo-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
PubChem CID50871454
Molecular FormulaC14H11BrN2O7
Molecular Weight399.15 g/mol
Exact Mass397.97
IUPAC Name2-[2-bromo-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
SMILESCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCC(=O)O
InChIInChI=1S/C14H11BrN2O7/c1-23-9-4-6(3-8(15)11(9)24-5-10(18)19)2-7-12(20)16-14(22)17-13(7)21/h2-4H,5H2,1H3,(H,18,19)(H2,16,17,20,21,22)
InChIKeyNIINQIBJUVMKGI-UHFFFAOYSA-N
XLogP0.67
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.15
LogP ≤ 50.67
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 2864312
5-[[3-bromo-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3641297
2-[2-bromo-6-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 50871453
2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]acetamide
CID 126233017
2-[2-bromo-6-methoxy-4-[[2,4,6-trioxo-1-(4-propan-2-ylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 3843870
2-[2-bromo-4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126048322
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5335495
5-[[3-bromo-5-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3875794
2-[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 1290359
N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126012123
[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-methoxybenzoate
CID 1356983
2-[2-bromo-6-methoxy-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126230315

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid (CID 50871454) is 2-[2-bromo-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid is COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCC(=O)O.
What is the InChIKey of 2-[2-bromo-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid?
The InChIKey is NIINQIBJUVMKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O7/c1-23-9-4-6(3-8(15)11(9)24-5-10(18)19)2-7-12(20)16-14(22)17-13(7)21/h2-4H,5H2,1H3,(H,18,19)(H2,16,17,20,21,22).
What are the key properties of 2-[2-bromo-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid?
2-[2-bromo-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid has a molecular weight of 399.15 g/mol, XLogP of 0.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 50871454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).