bis((2S)-azetidine-2-carbonitrile);oxalic acid

C10H14N4O4 — CID 127263309

IUPACbis((2S)-azetidine-2-carbonitrile);oxalic acid
SMILESN#C[C@@H]1CCN1.N#C[C@@H]1CCN1.O=C(O)C(=O)O
InChIInChI=1S/2C4H6N2.C2H2O4/c2*5-3-4-1-2-6-4;3-1(4)2(5)6/h2*4,6H,1-2H2;(H,3,4)(H,5,6)/t2*4-;/m00./s1
InChIKeyOODAFZBGMZZKNL-SCGRZTRASA-N
MW254.25 g/mol
LogP-1.10
Rot. Bonds

About bis((2S)-azetidine-2-carbonitrile);oxalic acid

bis((2S)-azetidine-2-carbonitrile);oxalic acid (PubChem CID 127263309) has the molecular formula C10H14N4O4 and a molecular weight of 254.25 g/mol. Its IUPAC name is bis((2S)-azetidine-2-carbonitrile);oxalic acid.

Molecular Properties

Compound Namebis((2S)-azetidine-2-carbonitrile);oxalic acid
PubChem CID127263309
Molecular FormulaC10H14N4O4
Molecular Weight254.25 g/mol
Exact Mass254.10
IUPAC Namebis((2S)-azetidine-2-carbonitrile);oxalic acid
SMILESN#C[C@@H]1CCN1.N#C[C@@H]1CCN1.O=C(O)C(=O)O
InChIInChI=1S/2C4H6N2.C2H2O4/c2*5-3-4-1-2-6-4;3-1(4)2(5)6/h2*4,6H,1-2H2;(H,3,4)(H,5,6)/t2*4-;/m00./s1
InChIKeyOODAFZBGMZZKNL-SCGRZTRASA-N
XLogP-1.10
TPSA146.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 5-1.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis((2S)-azetidine-2-carbonitrile);oxalic acid?
The IUPAC name of bis((2S)-azetidine-2-carbonitrile);oxalic acid (CID 127263309) is bis((2S)-azetidine-2-carbonitrile);oxalic acid.
What is the SMILES notation for bis((2S)-azetidine-2-carbonitrile);oxalic acid?
The canonical SMILES for bis((2S)-azetidine-2-carbonitrile);oxalic acid is N#C[C@@H]1CCN1.N#C[C@@H]1CCN1.O=C(O)C(=O)O.
What is the InChIKey of bis((2S)-azetidine-2-carbonitrile);oxalic acid?
The InChIKey is OODAFZBGMZZKNL-SCGRZTRASA-N. The full InChI is InChI=1S/2C4H6N2.C2H2O4/c2*5-3-4-1-2-6-4;3-1(4)2(5)6/h2*4,6H,1-2H2;(H,3,4)(H,5,6)/t2*4-;/m00./s1.
What are the key properties of bis((2S)-azetidine-2-carbonitrile);oxalic acid?
bis((2S)-azetidine-2-carbonitrile);oxalic acid has a molecular weight of 254.25 g/mol, XLogP of -1.10, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S)-azetidine-2-carbonitrile);oxalic acid is sourced from PubChem (CID 127263309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).