2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]acetic acid

C9H11N3O5 — CID 6991365

IUPAC2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]acetic acid
SMILESCN1C(=O)C(/C=N/CC(=O)O)C(=O)N(C)C1=O
InChIInChI=1S/C9H11N3O5/c1-11-7(15)5(3-10-4-6(13)14)8(16)12(2)9(11)17/h3,5H,4H2,1-2H3,(H,13,14)/b10-3+
InChIKeyXFJAUPBEHPDSLK-XCVCLJGOSA-N
MW241.20 g/mol
LogP-1.19
Rot. Bonds3

About 2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]acetic acid

2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]acetic acid (PubChem CID 6991365) has the molecular formula C9H11N3O5 and a molecular weight of 241.20 g/mol. Its IUPAC name is 2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]acetic acid.

Molecular Properties

Compound Name2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]acetic acid
PubChem CID6991365
Molecular FormulaC9H11N3O5
Molecular Weight241.20 g/mol
Exact Mass241.07
IUPAC Name2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]acetic acid
SMILESCN1C(=O)C(/C=N/CC(=O)O)C(=O)N(C)C1=O
InChIInChI=1S/C9H11N3O5/c1-11-7(15)5(3-10-4-6(13)14)8(16)12(2)9(11)17/h3,5H,4H2,1-2H3,(H,13,14)/b10-3+
InChIKeyXFJAUPBEHPDSLK-XCVCLJGOSA-N
XLogP-1.19
TPSA107.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 5-1.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(1,3-Dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioate
CID 78455835
2-[(1,3-Dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]acetate
CID 6991364
4-[(1,3-Dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate
CID 7001265
4-[(1,3-Dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoic acid
CID 7001266
(2S)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioate
CID 7168420
(2S)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioic acid
CID 7168421
(2R)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioate
CID 7168422
(2R)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioic acid
CID 7168423
5-(Ethyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7410880
3-[(1,3-Dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propanoic acid
CID 42427714
2-[(1,3-Dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioic acid
CID 78455836

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]acetic acid?
The IUPAC name of 2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]acetic acid (CID 6991365) is 2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]acetic acid.
What is the SMILES notation for 2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]acetic acid?
The canonical SMILES for 2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]acetic acid is CN1C(=O)C(/C=N/CC(=O)O)C(=O)N(C)C1=O.
What is the InChIKey of 2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]acetic acid?
The InChIKey is XFJAUPBEHPDSLK-XCVCLJGOSA-N. The full InChI is InChI=1S/C9H11N3O5/c1-11-7(15)5(3-10-4-6(13)14)8(16)12(2)9(11)17/h3,5H,4H2,1-2H3,(H,13,14)/b10-3+.
What are the key properties of 2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]acetic acid?
2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]acetic acid has a molecular weight of 241.20 g/mol, XLogP of -1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]acetic acid is sourced from PubChem (CID 6991365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).