2-(1-azaniumyl-2-carboxyethyl)-3,4-dioxocyclobuten-1-olate

C7H7NO5 — CID 177436620

IUPAC2-(1-azaniumyl-2-carboxyethyl)-3,4-dioxocyclobuten-1-olate
SMILES[NH3+]C(CC(=O)O)c1c([O-])c(=O)c1=O
InChIInChI=1S/C7H7NO5/c8-2(1-3(9)10)4-5(11)7(13)6(4)12/h2,11H,1,8H2,(H,9,10)
InChIKeyANJNMQGSKUFUFN-UHFFFAOYSA-N
MW185.13 g/mol
LogP-2.89
Rot. Bonds3

About 2-(1-azaniumyl-2-carboxyethyl)-3,4-dioxocyclobuten-1-olate

2-(1-azaniumyl-2-carboxyethyl)-3,4-dioxocyclobuten-1-olate (PubChem CID 177436620) has the molecular formula C7H7NO5 and a molecular weight of 185.13 g/mol. Its IUPAC name is 2-(1-azaniumyl-2-carboxyethyl)-3,4-dioxocyclobuten-1-olate.

Molecular Properties

Compound Name2-(1-azaniumyl-2-carboxyethyl)-3,4-dioxocyclobuten-1-olate
PubChem CID177436620
Molecular FormulaC7H7NO5
Molecular Weight185.13 g/mol
Exact Mass185.03
IUPAC Name2-(1-azaniumyl-2-carboxyethyl)-3,4-dioxocyclobuten-1-olate
SMILES[NH3+]C(CC(=O)O)c1c([O-])c(=O)c1=O
InChIInChI=1S/C7H7NO5/c8-2(1-3(9)10)4-5(11)7(13)6(4)12/h2,11H,1,8H2,(H,9,10)
InChIKeyANJNMQGSKUFUFN-UHFFFAOYSA-N
XLogP-2.89
TPSA122.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.13
LogP ≤ 5-2.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-azaniumyl-3-carboxypropan-2-yl]azanium
CID 59088209
(3S)-3-hydroxypent-4-enoic acid
CID 12740485
(3S)-3-amino-3-(5-amino-4-oxo-1H-pyridin-3-yl)propanoic acid
CID 130689668
2-iodobutanedioic acid
CID 21453258
azane;3,4-bis(carboxymethyl)hexanedioic acid
CID 155142229
(3R)-3-hydroxyhex-4-enoic acid
CID 54147030
3-methyl-4-nitrosobutanoic acid
CID 57071585
2-azaniumyl-5-hydroxy-5-oxopentanoate
CID 57397101
2-(2-oxoimidazolidin-1-yl)butanedioic acid
CID 67787496
4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
CID 2782190
3-(4-methyl-2,5-dioxoimidazolidin-1-yl)butanoic acid
CID 112546497
3-methylbutanoic acid
CID 20849036

Frequently Asked Questions

What is the IUPAC name of 2-(1-azaniumyl-2-carboxyethyl)-3,4-dioxocyclobuten-1-olate?
The IUPAC name of 2-(1-azaniumyl-2-carboxyethyl)-3,4-dioxocyclobuten-1-olate (CID 177436620) is 2-(1-azaniumyl-2-carboxyethyl)-3,4-dioxocyclobuten-1-olate.
What is the SMILES notation for 2-(1-azaniumyl-2-carboxyethyl)-3,4-dioxocyclobuten-1-olate?
The canonical SMILES for 2-(1-azaniumyl-2-carboxyethyl)-3,4-dioxocyclobuten-1-olate is [NH3+]C(CC(=O)O)c1c([O-])c(=O)c1=O.
What is the InChIKey of 2-(1-azaniumyl-2-carboxyethyl)-3,4-dioxocyclobuten-1-olate?
The InChIKey is ANJNMQGSKUFUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO5/c8-2(1-3(9)10)4-5(11)7(13)6(4)12/h2,11H,1,8H2,(H,9,10).
What are the key properties of 2-(1-azaniumyl-2-carboxyethyl)-3,4-dioxocyclobuten-1-olate?
2-(1-azaniumyl-2-carboxyethyl)-3,4-dioxocyclobuten-1-olate has a molecular weight of 185.13 g/mol, XLogP of -2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azaniumyl-2-carboxyethyl)-3,4-dioxocyclobuten-1-olate is sourced from PubChem (CID 177436620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).