3-(ethylamino)benzonitrile;3-oxobutanoic acid

C13H16N2O3 — CID 174667685

IUPAC3-(ethylamino)benzonitrile;3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.CCNc1cccc(C#N)c1
InChIInChI=1S/C9H10N2.C4H6O3/c1-2-11-9-5-3-4-8(6-9)7-10;1-3(5)2-4(6)7/h3-6,11H,2H2,1H3;2H2,1H3,(H,6,7)
InChIKeyGIZKRRHAFYVGQX-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.04
Rot. Bonds4

About 3-(ethylamino)benzonitrile;3-oxobutanoic acid

3-(ethylamino)benzonitrile;3-oxobutanoic acid (PubChem CID 174667685) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-(ethylamino)benzonitrile;3-oxobutanoic acid.

Molecular Properties

Compound Name3-(ethylamino)benzonitrile;3-oxobutanoic acid
PubChem CID174667685
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name3-(ethylamino)benzonitrile;3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.CCNc1cccc(C#N)c1
InChIInChI=1S/C9H10N2.C4H6O3/c1-2-11-9-5-3-4-8(6-9)7-10;1-3(5)2-4(6)7/h3-6,11H,2H2,1H3;2H2,1H3,(H,6,7)
InChIKeyGIZKRRHAFYVGQX-UHFFFAOYSA-N
XLogP2.04
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(3-cyanoanilino)-N-methylpropanamide
CID 62324196
3-[(3-cyanophenyl)carbamoyl-methylamino]propanoic acid
CID 60990103
N'-(3-cyanophenyl)acetohydrazide
CID 131038876
N-ethylaniline;propanedioic acid
CID 67742199
methyl 3-(3-cyanoanilino)propanoate;hydrochloride
CID 69208623
N,N'-bis(3-cyanophenyl)-2,2-dimethylpropanediamide
CID 108970159
N-benzyl-2-(3-cyanoanilino)-N-ethylacetamide
CID 32899277
N-(3-cyanophenyl)-3,3-dimethylbutanamide
CID 803129
3-(3-cyanoanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82820785
(Z)-4-(3-cyanoanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 63267169
2-amino-N-(3-cyanophenyl)-2-methylbutanamide
CID 79796861
3-[[2-(4-methylphenyl)-2-oxoethyl]amino]benzonitrile
CID 82119294

Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)benzonitrile;3-oxobutanoic acid?
The IUPAC name of 3-(ethylamino)benzonitrile;3-oxobutanoic acid (CID 174667685) is 3-(ethylamino)benzonitrile;3-oxobutanoic acid.
What is the SMILES notation for 3-(ethylamino)benzonitrile;3-oxobutanoic acid?
The canonical SMILES for 3-(ethylamino)benzonitrile;3-oxobutanoic acid is CC(=O)CC(=O)O.CCNc1cccc(C#N)c1.
What is the InChIKey of 3-(ethylamino)benzonitrile;3-oxobutanoic acid?
The InChIKey is GIZKRRHAFYVGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2.C4H6O3/c1-2-11-9-5-3-4-8(6-9)7-10;1-3(5)2-4(6)7/h3-6,11H,2H2,1H3;2H2,1H3,(H,6,7).
What are the key properties of 3-(ethylamino)benzonitrile;3-oxobutanoic acid?
3-(ethylamino)benzonitrile;3-oxobutanoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)benzonitrile;3-oxobutanoic acid is sourced from PubChem (CID 174667685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).