4-[2-(ethylideneamino)acetyl]benzonitrile

C11H10N2O — CID 59983068

IUPAC4-[2-(ethylideneamino)acetyl]benzonitrile
SMILESC/C=N/CC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C11H10N2O/c1-2-13-8-11(14)10-5-3-9(7-12)4-6-10/h2-6H,8H2,1H3/b13-2+
InChIKeyRZSAXSSZERQLNL-XNJYKOPJSA-N
MW186.21 g/mol
LogP1.83
Rot. Bonds3

About 4-[2-(ethylideneamino)acetyl]benzonitrile

4-[2-(ethylideneamino)acetyl]benzonitrile (PubChem CID 59983068) has the molecular formula C11H10N2O and a molecular weight of 186.21 g/mol. Its IUPAC name is 4-[2-(ethylideneamino)acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(ethylideneamino)acetyl]benzonitrile
PubChem CID59983068
Molecular FormulaC11H10N2O
Molecular Weight186.21 g/mol
Exact Mass186.08
IUPAC Name4-[2-(ethylideneamino)acetyl]benzonitrile
SMILESC/C=N/CC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C11H10N2O/c1-2-13-8-11(14)10-5-3-9(7-12)4-6-10/h2-6H,8H2,1H3/b13-2+
InChIKeyRZSAXSSZERQLNL-XNJYKOPJSA-N
XLogP1.83
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile
CID 143092432
4-(4-methyl-3-oxopentanoyl)benzonitrile
CID 63319773
4-(7-chloroheptanoyl)benzonitrile
CID 24726786
4-(4-cyanobutanoyl)benzonitrile
CID 24723827
4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile
CID 135368287
4-(5,5-dimethylhexanoyl)benzonitrile
CID 157255786
2-[1-(4-cyanophenyl)ethylideneamino]acetic acid
CID 123488145
4-[2-[(2-methylpropan-2-yl)oxy]acetyl]benzonitrile
CID 43800326
4-(4-propanoylphenoxy)benzonitrile
CID 103604232
4-[(E)-1-(dimethylamino)prop-1-enyl]benzonitrile
CID 134569639
4-(2-dimethoxyphosphorylacetyl)benzonitrile
CID 132542242
4-cyano-N-[2-(4-cyanophenyl)-2-oxoethyl]benzamide
CID 10859192

Frequently Asked Questions

What is the IUPAC name of 4-[2-(ethylideneamino)acetyl]benzonitrile?
The IUPAC name of 4-[2-(ethylideneamino)acetyl]benzonitrile (CID 59983068) is 4-[2-(ethylideneamino)acetyl]benzonitrile.
What is the SMILES notation for 4-[2-(ethylideneamino)acetyl]benzonitrile?
The canonical SMILES for 4-[2-(ethylideneamino)acetyl]benzonitrile is C/C=N/CC(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-(ethylideneamino)acetyl]benzonitrile?
The InChIKey is RZSAXSSZERQLNL-XNJYKOPJSA-N. The full InChI is InChI=1S/C11H10N2O/c1-2-13-8-11(14)10-5-3-9(7-12)4-6-10/h2-6H,8H2,1H3/b13-2+.
What are the key properties of 4-[2-(ethylideneamino)acetyl]benzonitrile?
4-[2-(ethylideneamino)acetyl]benzonitrile has a molecular weight of 186.21 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(ethylideneamino)acetyl]benzonitrile is sourced from PubChem (CID 59983068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).