2-[4-chloro-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide

C13H10ClN3O5 — CID 126226509

IUPAC2-[4-chloro-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
SMILESNC(=O)COc1ccc(Cl)cc1C=C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C13H10ClN3O5/c14-7-1-2-9(22-5-10(15)18)6(3-7)4-8-11(19)16-13(21)17-12(8)20/h1-4H,5H2,(H2,15,18)(H2,16,17,19,20,21)
InChIKeyWPMTWBOLDPCORJ-UHFFFAOYSA-N
MW323.69 g/mol
LogP-0.05
Rot. Bonds4

About 2-[4-chloro-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide

2-[4-chloro-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide (PubChem CID 126226509) has the molecular formula C13H10ClN3O5 and a molecular weight of 323.69 g/mol. Its IUPAC name is 2-[4-chloro-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-chloro-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
PubChem CID126226509
Molecular FormulaC13H10ClN3O5
Molecular Weight323.69 g/mol
Exact Mass323.03
IUPAC Name2-[4-chloro-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
SMILESNC(=O)COc1ccc(Cl)cc1C=C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C13H10ClN3O5/c14-7-1-2-9(22-5-10(15)18)6(3-7)4-8-11(19)16-13(21)17-12(8)20/h1-4H,5H2,(H2,15,18)(H2,16,17,19,20,21)
InChIKeyWPMTWBOLDPCORJ-UHFFFAOYSA-N
XLogP-0.05
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.69
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
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

2-[4-chloro-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 126380040
2-[2-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126229823
5-[(5-chloro-2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91962769
2-[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 3144103
2-[2-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-4-chlorophenoxy]acetic acid
CID 126051682
2-[4-chloro-2-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 2179226
2-[4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetamide
CID 697105
2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 126050456
2-[4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetamide
CID 697071
ethyl 2-[4-chloro-2-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 138388076
2-(5-chloro-2-methylphenoxy)acetamide
CID 65439903
2-[2-(carbamoylamino)-4-chlorophenoxy]acetamide
CID 141161863

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide?
The IUPAC name of 2-[4-chloro-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide (CID 126226509) is 2-[4-chloro-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-chloro-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide?
The canonical SMILES for 2-[4-chloro-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide is NC(=O)COc1ccc(Cl)cc1C=C1C(=O)NC(=O)NC1=O.
What is the InChIKey of 2-[4-chloro-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide?
The InChIKey is WPMTWBOLDPCORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O5/c14-7-1-2-9(22-5-10(15)18)6(3-7)4-8-11(19)16-13(21)17-12(8)20/h1-4H,5H2,(H2,15,18)(H2,16,17,19,20,21).
What are the key properties of 2-[4-chloro-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide?
2-[4-chloro-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide has a molecular weight of 323.69 g/mol, XLogP of -0.05, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 126226509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).