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

C14H11BrN2O6 — CID 2236202

IUPAC2-[2-bromo-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
SMILESCN1C(=O)NC(=O)/C(=C\c2ccc(OCC(=O)O)c(Br)c2)C1=O
InChIInChI=1S/C14H11BrN2O6/c1-17-13(21)8(12(20)16-14(17)22)4-7-2-3-10(9(15)5-7)23-6-11(18)19/h2-5H,6H2,1H3,(H,18,19)(H,16,20,22)/b8-4+
InChIKeyOHPHCCDAEWCJFX-XBXARRHUSA-N
MW383.15 g/mol
LogP1.00
Rot. Bonds4

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

2-[2-bromo-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid (PubChem CID 2236202) has the molecular formula C14H11BrN2O6 and a molecular weight of 383.15 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
PubChem CID2236202
Molecular FormulaC14H11BrN2O6
Molecular Weight383.15 g/mol
Exact Mass381.98
IUPAC Name2-[2-bromo-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
SMILESCN1C(=O)NC(=O)/C(=C\c2ccc(OCC(=O)O)c(Br)c2)C1=O
InChIInChI=1S/C14H11BrN2O6/c1-17-13(21)8(12(20)16-14(17)22)4-7-2-3-10(9(15)5-7)23-6-11(18)19/h2-5H,6H2,1H3,(H,18,19)(H,16,20,22)/b8-4+
InChIKeyOHPHCCDAEWCJFX-XBXARRHUSA-N
XLogP1.00
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.15
LogP ≤ 51.00
H-Bond Donors ≤ 52
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'}

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

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Related Compounds

2-[2-bromo-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 126202027
2-[2-bromo-4-[[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 74017117
4-[[2-bromo-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 2236180
2-[2-bromo-4-[(Z)-[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 2235968
2-[2-bromo-4-[[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 2932257
methyl 2-[2-methoxy-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate
CID 2241984
2-[2-chloro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 2162027
2-[2-bromo-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126231635
ethyl 2-[2-bromo-4-[(E)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 2240169
2-[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 3144103
2-[2-chloro-4-[(Z)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 2282280
2-[2-bromo-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126228277

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid (CID 2236202) is 2-[2-bromo-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid is CN1C(=O)NC(=O)/C(=C\c2ccc(OCC(=O)O)c(Br)c2)C1=O.
What is the InChIKey of 2-[2-bromo-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid?
The InChIKey is OHPHCCDAEWCJFX-XBXARRHUSA-N. The full InChI is InChI=1S/C14H11BrN2O6/c1-17-13(21)8(12(20)16-14(17)22)4-7-2-3-10(9(15)5-7)23-6-11(18)19/h2-5H,6H2,1H3,(H,18,19)(H,16,20,22)/b8-4+.
What are the key properties of 2-[2-bromo-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid?
2-[2-bromo-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid has a molecular weight of 383.15 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 2236202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).