azane;2-oxobutanedioic acid

C4H7NO5 — CID 173216121

IUPACazane;2-oxobutanedioic acid
SMILESN.O=C(O)CC(=O)C(=O)O
InChIInChI=1S/C4H4O5.H3N/c5-2(4(8)9)1-3(6)7;/h1H2,(H,6,7)(H,8,9);1H3
InChIKeyAKKNIFSFXKNCML-UHFFFAOYSA-N
MW149.10 g/mol
LogP-0.72
Rot. Bonds3

About azane;2-oxobutanedioic acid

azane;2-oxobutanedioic acid (PubChem CID 173216121) has the molecular formula C4H7NO5 and a molecular weight of 149.10 g/mol. Its IUPAC name is azane;2-oxobutanedioic acid.

Molecular Properties

Compound Nameazane;2-oxobutanedioic acid
PubChem CID173216121
Molecular FormulaC4H7NO5
Molecular Weight149.10 g/mol
Exact Mass149.03
IUPAC Nameazane;2-oxobutanedioic acid
SMILESN.O=C(O)CC(=O)C(=O)O
InChIInChI=1S/C4H4O5.H3N/c5-2(4(8)9)1-3(6)7;/h1H2,(H,6,7)(H,8,9);1H3
InChIKeyAKKNIFSFXKNCML-UHFFFAOYSA-N
XLogP-0.72
TPSA126.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.10
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 158744301
CID 158744301
2-oxobutanedioic acid;phosphoric acid
CID 174555285
acetaldehyde;2-oxobutanedioic acid
CID 87445207
(2S)-2-aminopropanoic acid;2-oxobutanedioic acid
CID 20745573
2,4-dioxoheptanedioic acid
CID 54260347
disodium bis(4-hydroxy-3,4-dioxobutanoate)
CID 133064842
propanedioic acid;tungsten
CID 22081019
CID 87073401
CID 87073401
propanedioic acid;terbium
CID 87785742
2,4-dioxopentanoic acid;rhodium
CID 87833287
5-hydroxy-2,4-dioxopentanoic acid
CID 6326997
2,4-dioxopentanoic acid;gadolinium
CID 87456221

Frequently Asked Questions

What is the IUPAC name of azane;2-oxobutanedioic acid?
The IUPAC name of azane;2-oxobutanedioic acid (CID 173216121) is azane;2-oxobutanedioic acid.
What is the SMILES notation for azane;2-oxobutanedioic acid?
The canonical SMILES for azane;2-oxobutanedioic acid is N.O=C(O)CC(=O)C(=O)O.
What is the InChIKey of azane;2-oxobutanedioic acid?
The InChIKey is AKKNIFSFXKNCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O5.H3N/c5-2(4(8)9)1-3(6)7;/h1H2,(H,6,7)(H,8,9);1H3.
What are the key properties of azane;2-oxobutanedioic acid?
azane;2-oxobutanedioic acid has a molecular weight of 149.10 g/mol, XLogP of -0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-oxobutanedioic acid is sourced from PubChem (CID 173216121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).