oxalic acid;2-[3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]acetonitrile

C13H12N6O5 — CID 71783954

IUPACoxalic acid;2-[3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]acetonitrile
SMILESN#CCN1CC(c2nc(-c3ncccn3)no2)C1.O=C(O)C(=O)O
InChIInChI=1S/C11H10N6O.C2H2O4/c12-2-5-17-6-8(7-17)11-15-10(16-18-11)9-13-3-1-4-14-9;3-1(4)2(5)6/h1,3-4,8H,5-7H2;(H,3,4)(H,5,6)
InChIKeyGRLLDIFRTQYSAB-UHFFFAOYSA-N
MW332.28 g/mol
LogP-0.40
Rot. Bonds3

About oxalic acid;2-[3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]acetonitrile

oxalic acid;2-[3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]acetonitrile (PubChem CID 71783954) has the molecular formula C13H12N6O5 and a molecular weight of 332.28 g/mol. Its IUPAC name is oxalic acid;2-[3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]acetonitrile.

Molecular Properties

Compound Nameoxalic acid;2-[3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]acetonitrile
PubChem CID71783954
Molecular FormulaC13H12N6O5
Molecular Weight332.28 g/mol
Exact Mass332.09
IUPAC Nameoxalic acid;2-[3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]acetonitrile
SMILESN#CCN1CC(c2nc(-c3ncccn3)no2)C1.O=C(O)C(=O)O
InChIInChI=1S/C11H10N6O.C2H2O4/c12-2-5-17-6-8(7-17)11-15-10(16-18-11)9-13-3-1-4-14-9;3-1(4)2(5)6/h1,3-4,8H,5-7H2;(H,3,4)(H,5,6)
InChIKeyGRLLDIFRTQYSAB-UHFFFAOYSA-N
XLogP-0.40
TPSA166.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-[1-(furan-3-ylmethyl)azetidin-3-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole;oxalic acid
CID 71783925
2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carbonitrile
CID 106523988
2-[[(3R)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]pyridine-3-carboxylic acid
CID 95130318
3-benzyl-5-[1-(pyridin-3-ylmethyl)azetidin-3-yl]-1,2,4-oxadiazole;oxalic acid
CID 71783714
3-pyrimidin-2-yl-5-(1,2,3,4-tetrahydroquinolin-3-yl)-1,2,4-oxadiazole
CID 106902639
[(3R)-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 92577849
5-[1-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]-3-cyclopropyl-1,2,4-oxadiazole;oxalic acid
CID 71783612
5-[1-[(4-ethoxy-3-methoxyphenyl)methyl]azetidin-3-yl]-3-pyrazin-2-yl-1,2,4-oxadiazole;oxalic acid
CID 71784024
2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]acetic acid
CID 56766304
(2R)-2-methyl-1-[(2S)-2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pentan-1-one
CID 97213248
3-methyl-5-[1-(3-phenylpropyl)azetidin-3-yl]-1,2,4-oxadiazole;oxalic acid
CID 71783880
N-(2-fluorophenyl)-2-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]acetamide;oxalic acid
CID 71784502

Frequently Asked Questions

What is the IUPAC name of oxalic acid;2-[3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]acetonitrile?
The IUPAC name of oxalic acid;2-[3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]acetonitrile (CID 71783954) is oxalic acid;2-[3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]acetonitrile.
What is the SMILES notation for oxalic acid;2-[3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]acetonitrile?
The canonical SMILES for oxalic acid;2-[3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]acetonitrile is N#CCN1CC(c2nc(-c3ncccn3)no2)C1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;2-[3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]acetonitrile?
The InChIKey is GRLLDIFRTQYSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6O.C2H2O4/c12-2-5-17-6-8(7-17)11-15-10(16-18-11)9-13-3-1-4-14-9;3-1(4)2(5)6/h1,3-4,8H,5-7H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;2-[3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]acetonitrile?
oxalic acid;2-[3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]acetonitrile has a molecular weight of 332.28 g/mol, XLogP of -0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;2-[3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]acetonitrile is sourced from PubChem (CID 71783954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).