2-ethanimidoyl-3-oxo-4-(5-phenyltetrazol-2-yl)butanenitrile

C13H12N6O — CID 7597867

IUPAC2-ethanimidoyl-3-oxo-4-(5-phenyltetrazol-2-yl)butanenitrile
SMILES[H]/N=C(\C)C(C#N)C(=O)Cn1nnc(-c2ccccc2)n1
InChIInChI=1S/C13H12N6O/c1-9(15)11(7-14)12(20)8-19-17-13(16-18-19)10-5-3-2-4-6-10/h2-6,11,15H,8H2,1H3/b15-9+
InChIKeyGPBAVCWJEGIING-OQLLNIDSSA-N
MW268.28 g/mol
LogP1.09
Rot. Bonds5

About 2-ethanimidoyl-3-oxo-4-(5-phenyltetrazol-2-yl)butanenitrile

2-ethanimidoyl-3-oxo-4-(5-phenyltetrazol-2-yl)butanenitrile (PubChem CID 7597867) has the molecular formula C13H12N6O and a molecular weight of 268.28 g/mol. Its IUPAC name is 2-ethanimidoyl-3-oxo-4-(5-phenyltetrazol-2-yl)butanenitrile.

Molecular Properties

Compound Name2-ethanimidoyl-3-oxo-4-(5-phenyltetrazol-2-yl)butanenitrile
PubChem CID7597867
Molecular FormulaC13H12N6O
Molecular Weight268.28 g/mol
Exact Mass268.11
IUPAC Name2-ethanimidoyl-3-oxo-4-(5-phenyltetrazol-2-yl)butanenitrile
SMILES[H]/N=C(\C)C(C#N)C(=O)Cn1nnc(-c2ccccc2)n1
InChIInChI=1S/C13H12N6O/c1-9(15)11(7-14)12(20)8-19-17-13(16-18-19)10-5-3-2-4-6-10/h2-6,11,15H,8H2,1H3/b15-9+
InChIKeyGPBAVCWJEGIING-OQLLNIDSSA-N
XLogP1.09
TPSA108.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-methyl-3-oxo-6-(5-phenyltetrazol-2-yl)hexanamide
CID 56800660
2-(5-phenyltetrazol-2-yl)acetic acid
CID 1086563
N-(2-cyanopropyl)-N-ethyl-2-(5-phenyltetrazol-2-yl)acetamide
CID 60514491
(2R)-2-methyl-3-(5-phenyltetrazol-2-yl)propanenitrile
CID 8684817
N-[(2R)-3-oxo-1-phenylbutan-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide
CID 7634196
N-(1-cyanocyclopropyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 154801764
N-[4-(cyanomethyl)phenyl]-2-(5-phenyltetrazol-2-yl)acetamide
CID 3995748
3-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]butanoic acid
CID 119221158
4-[5-(4-phenylphenyl)tetrazol-2-yl]butanenitrile
CID 10755867
N-(1-cyanocyclopentyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 4825124
N-(1-cyanocyclohexyl)-N-methyl-2-(5-phenyltetrazol-2-yl)acetamide
CID 26571918
N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 8524115

Frequently Asked Questions

What is the IUPAC name of 2-ethanimidoyl-3-oxo-4-(5-phenyltetrazol-2-yl)butanenitrile?
The IUPAC name of 2-ethanimidoyl-3-oxo-4-(5-phenyltetrazol-2-yl)butanenitrile (CID 7597867) is 2-ethanimidoyl-3-oxo-4-(5-phenyltetrazol-2-yl)butanenitrile.
What is the SMILES notation for 2-ethanimidoyl-3-oxo-4-(5-phenyltetrazol-2-yl)butanenitrile?
The canonical SMILES for 2-ethanimidoyl-3-oxo-4-(5-phenyltetrazol-2-yl)butanenitrile is [H]/N=C(\C)C(C#N)C(=O)Cn1nnc(-c2ccccc2)n1.
What is the InChIKey of 2-ethanimidoyl-3-oxo-4-(5-phenyltetrazol-2-yl)butanenitrile?
The InChIKey is GPBAVCWJEGIING-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H12N6O/c1-9(15)11(7-14)12(20)8-19-17-13(16-18-19)10-5-3-2-4-6-10/h2-6,11,15H,8H2,1H3/b15-9+.
What are the key properties of 2-ethanimidoyl-3-oxo-4-(5-phenyltetrazol-2-yl)butanenitrile?
2-ethanimidoyl-3-oxo-4-(5-phenyltetrazol-2-yl)butanenitrile has a molecular weight of 268.28 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethanimidoyl-3-oxo-4-(5-phenyltetrazol-2-yl)butanenitrile is sourced from PubChem (CID 7597867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).