2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxyimino]propanedinitrile

C12H7N5O2 — CID 155067987

IUPAC2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxyimino]propanedinitrile
SMILESN#CC(C#N)=NOCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C12H7N5O2/c13-6-10(7-14)17-18-8-11-15-16-12(19-11)9-4-2-1-3-5-9/h1-5H,8H2
InChIKeyCCMBNYPAEOVRNN-UHFFFAOYSA-N
MW253.22 g/mol
LogP1.66
Rot. Bonds4

About 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxyimino]propanedinitrile

2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxyimino]propanedinitrile (PubChem CID 155067987) has the molecular formula C12H7N5O2 and a molecular weight of 253.22 g/mol. Its IUPAC name is 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxyimino]propanedinitrile.

Molecular Properties

Compound Name2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxyimino]propanedinitrile
PubChem CID155067987
Molecular FormulaC12H7N5O2
Molecular Weight253.22 g/mol
Exact Mass253.06
IUPAC Name2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxyimino]propanedinitrile
SMILESN#CC(C#N)=NOCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C12H7N5O2/c13-6-10(7-14)17-18-8-11-15-16-12(19-11)9-4-2-1-3-5-9/h1-5H,8H2
InChIKeyCCMBNYPAEOVRNN-UHFFFAOYSA-N
XLogP1.66
TPSA108.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxyimino]propanedinitrile
CID 155067944
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxy]benzonitrile
CID 2714605
N'-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methoxy]-2-phenylethanimidamide
CID 95045003
(5-phenyl-1,3,4-oxadiazol-2-yl)methanesulfinic acid
CID 174726453
2-ethyl-5-phenyl-1,3,4-oxadiazole
CID 12520828
N'-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]-2-phenylmethoxybenzenecarboximidamide
CID 56502457
2-(benzenesulfonylmethyl)-5-phenyl-1,3,4-oxadiazole
CID 42632398
2-[(4-bromophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
CID 18859382
4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 23986643
2-phenyl-5-propyl-1,3,4-oxadiazole
CID 14949000
2-(2-chloroethyl)-5-phenyl-1,3,4-oxadiazole
CID 39242176
(Z)-N-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]-1-(1-methyltetrazol-5-yl)-1-phenylmethanimine
CID 155293043

Frequently Asked Questions

What is the IUPAC name of 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxyimino]propanedinitrile?
The IUPAC name of 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxyimino]propanedinitrile (CID 155067987) is 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxyimino]propanedinitrile.
What is the SMILES notation for 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxyimino]propanedinitrile?
The canonical SMILES for 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxyimino]propanedinitrile is N#CC(C#N)=NOCc1nnc(-c2ccccc2)o1.
What is the InChIKey of 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxyimino]propanedinitrile?
The InChIKey is CCMBNYPAEOVRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N5O2/c13-6-10(7-14)17-18-8-11-15-16-12(19-11)9-4-2-1-3-5-9/h1-5H,8H2.
What are the key properties of 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxyimino]propanedinitrile?
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxyimino]propanedinitrile has a molecular weight of 253.22 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxyimino]propanedinitrile is sourced from PubChem (CID 155067987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).