3,4-di(ethanimidoyl)benzonitrile

C11H11N3 — CID 147563554

IUPAC3,4-di(ethanimidoyl)benzonitrile
SMILES[H]/N=C(\C)c1ccc(C#N)cc1/C(C)=N/[H]
InChIInChI=1S/C11H11N3/c1-7(13)10-4-3-9(6-12)5-11(10)8(2)14/h3-5,13-14H,1-2H3/b13-7+,14-8+
InChIKeyFTCLWOCHNWUHRX-FNCQTZNRSA-N
MW185.23 g/mol
LogP2.33
Rot. Bonds2

About 3,4-di(ethanimidoyl)benzonitrile

3,4-di(ethanimidoyl)benzonitrile (PubChem CID 147563554) has the molecular formula C11H11N3 and a molecular weight of 185.23 g/mol. Its IUPAC name is 3,4-di(ethanimidoyl)benzonitrile.

Molecular Properties

Compound Name3,4-di(ethanimidoyl)benzonitrile
PubChem CID147563554
Molecular FormulaC11H11N3
Molecular Weight185.23 g/mol
Exact Mass185.10
IUPAC Name3,4-di(ethanimidoyl)benzonitrile
SMILES[H]/N=C(\C)c1ccc(C#N)cc1/C(C)=N/[H]
InChIInChI=1S/C11H11N3/c1-7(13)10-4-3-9(6-12)5-11(10)8(2)14/h3-5,13-14H,1-2H3/b13-7+,14-8+
InChIKeyFTCLWOCHNWUHRX-FNCQTZNRSA-N
XLogP2.33
TPSA71.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;3-ethanimidoyl-1-methylindole-5-carbonitrile
CID 144937972
2-ethanimidoylbenzonitrile
CID 166811885
2,3-dihydro-1H-indene-5-carbonitrile;2-ethanimidoylbenzene-1,4-diamine
CID 156850812
4-cyano-2-(methylamino)benzenecarboximidoyl iodide
CID 126606072
4-(4-ethanimidoylphenoxy)benzonitrile
CID 167189473
2-[4-cyano-2-(methylamino)phenyl]-2-iminoacetic acid
CID 155374150
3-acetyl-4-methylbenzonitrile;ethane
CID 166111749
5-(4-amino-3-ethanimidoylanilino)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 156850754
4-propan-2-yl-3-prop-1-en-2-ylbenzonitrile
CID 177368141
4-acetyl-3-methoxybenzonitrile
CID 70047109
1-(4-fluoro-2-methylphenyl)ethanimine
CID 118373171
4-[4-[[4-(4-ethanimidoylphenyl)-3-fluorophenyl]sulfanylmethylsulfanyl]-2-fluorophenyl]benzonitrile
CID 123752779

Frequently Asked Questions

What is the IUPAC name of 3,4-di(ethanimidoyl)benzonitrile?
The IUPAC name of 3,4-di(ethanimidoyl)benzonitrile (CID 147563554) is 3,4-di(ethanimidoyl)benzonitrile.
What is the SMILES notation for 3,4-di(ethanimidoyl)benzonitrile?
The canonical SMILES for 3,4-di(ethanimidoyl)benzonitrile is [H]/N=C(\C)c1ccc(C#N)cc1/C(C)=N/[H].
What is the InChIKey of 3,4-di(ethanimidoyl)benzonitrile?
The InChIKey is FTCLWOCHNWUHRX-FNCQTZNRSA-N. The full InChI is InChI=1S/C11H11N3/c1-7(13)10-4-3-9(6-12)5-11(10)8(2)14/h3-5,13-14H,1-2H3/b13-7+,14-8+.
What are the key properties of 3,4-di(ethanimidoyl)benzonitrile?
3,4-di(ethanimidoyl)benzonitrile has a molecular weight of 185.23 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-di(ethanimidoyl)benzonitrile is sourced from PubChem (CID 147563554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).