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

C15H13BrN2O6 — CID 1335433

IUPAC2-[4-bromo-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
SMILESCN1C(=O)C(=Cc2cc(Br)ccc2OCC(=O)O)C(=O)N(C)C1=O
InChIInChI=1S/C15H13BrN2O6/c1-17-13(21)10(14(22)18(2)15(17)23)6-8-5-9(16)3-4-11(8)24-7-12(19)20/h3-6H,7H2,1-2H3,(H,19,20)
InChIKeyCDNDEHDTGHEXPP-UHFFFAOYSA-N
MW397.18 g/mol
LogP1.35
Rot. Bonds4

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

2-[4-bromo-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid (PubChem CID 1335433) has the molecular formula C15H13BrN2O6 and a molecular weight of 397.18 g/mol. Its IUPAC name is 2-[4-bromo-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
PubChem CID1335433
Molecular FormulaC15H13BrN2O6
Molecular Weight397.18 g/mol
Exact Mass396.00
IUPAC Name2-[4-bromo-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
SMILESCN1C(=O)C(=Cc2cc(Br)ccc2OCC(=O)O)C(=O)N(C)C1=O
InChIInChI=1S/C15H13BrN2O6/c1-17-13(21)10(14(22)18(2)15(17)23)6-8-5-9(16)3-4-11(8)24-7-12(19)20/h3-6H,7H2,1-2H3,(H,19,20)
InChIKeyCDNDEHDTGHEXPP-UHFFFAOYSA-N
XLogP1.35
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.18
LogP ≤ 51.35
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-[[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 5110085
2-[4-bromo-2-[(E)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 2301043
2-[4-bromo-2-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 2285479
2-[4-bromo-2-[[1-(3-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetic acid
CID 1010871
2-[4-bromo-2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1368305
2-[4-bromo-2-[(Z)-(2,4-dioxo-3-pentyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 126224330
2-[4-bromo-2-[(Z)-[1-(2-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetic acid
CID 5457305
2-[4-bromo-2-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 697019
2-[4-bromo-2-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
CID 6184632
2-[4-bromo-2-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126334619
2-[4-bromo-2-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126270238
2-[2-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetic acid
CID 2205743

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-bromo-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid (CID 1335433) is 2-[4-bromo-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-bromo-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-bromo-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid is CN1C(=O)C(=Cc2cc(Br)ccc2OCC(=O)O)C(=O)N(C)C1=O.
What is the InChIKey of 2-[4-bromo-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid?
The InChIKey is CDNDEHDTGHEXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O6/c1-17-13(21)10(14(22)18(2)15(17)23)6-8-5-9(16)3-4-11(8)24-7-12(19)20/h3-6H,7H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-bromo-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid?
2-[4-bromo-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid has a molecular weight of 397.18 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 1335433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).