2-(3-aminoisoindol-1-ylidene)-2-cyano-N-phenylacetamide

C17H12N4O — CID 57236985

IUPAC2-(3-aminoisoindol-1-ylidene)-2-cyano-N-phenylacetamide
SMILESN#CC(C(=O)Nc1ccccc1)=C1N=C(N)c2ccccc21
InChIInChI=1S/C17H12N4O/c18-10-14(17(22)20-11-6-2-1-3-7-11)15-12-8-4-5-9-13(12)16(19)21-15/h1-9H,(H2,19,21)(H,20,22)
InChIKeyOGAMRAQUAIMWKV-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.28
Rot. Bonds2

About 2-(3-aminoisoindol-1-ylidene)-2-cyano-N-phenylacetamide

2-(3-aminoisoindol-1-ylidene)-2-cyano-N-phenylacetamide (PubChem CID 57236985) has the molecular formula C17H12N4O and a molecular weight of 288.31 g/mol. Its IUPAC name is 2-(3-aminoisoindol-1-ylidene)-2-cyano-N-phenylacetamide.

Molecular Properties

Compound Name2-(3-aminoisoindol-1-ylidene)-2-cyano-N-phenylacetamide
PubChem CID57236985
Molecular FormulaC17H12N4O
Molecular Weight288.31 g/mol
Exact Mass288.10
IUPAC Name2-(3-aminoisoindol-1-ylidene)-2-cyano-N-phenylacetamide
SMILESN#CC(C(=O)Nc1ccccc1)=C1N=C(N)c2ccccc21
InChIInChI=1S/C17H12N4O/c18-10-14(17(22)20-11-6-2-1-3-7-11)15-12-8-4-5-9-13(12)16(19)21-15/h1-9H,(H2,19,21)(H,20,22)
InChIKeyOGAMRAQUAIMWKV-UHFFFAOYSA-N
XLogP2.28
TPSA91.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]thiophene-2-carboxamide
CID 7595875
N-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]-3,4-dimethoxybenzamide
CID 6228552
N-[3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]-3,4,5-trimethoxybenzamide
CID 4911483
N-[(3Z)-3-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide
CID 6227688
(2E)-2-cyano-2-[3-(5,7-ditert-butyl-2-hydroxy-1-benzofuran-3-yl)isoindol-1-ylidene]-N-phenylacetamide;ethane
CID 136599056
(2Z)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-2-cyano-N-phenylacetamide
CID 44713861
(Z)-2-cyano-3-(dimethylamino)-N-phenylprop-2-enamide
CID 22301644
2-amino-2-cyano-N-phenylacetamide
CID 53416420
(E)-3-anilino-2-cyano-3-[(E)-1,3-dianilino-2-cyano-3-oxoprop-1-enyl]sulfanyl-N-phenylprop-2-enamide
CID 24805692
(2E)-2-cyano-2-(2-oxo-1-pentylindol-3-ylidene)-N-phenylacetamide
CID 2414305
2-cyano-2-[3-[4-(1,3-dioxoisoindol-2-yl)anilino]isoindol-1-ylidene]acetamide
CID 3018612
N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-2-methylbenzamide
CID 4908751

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoisoindol-1-ylidene)-2-cyano-N-phenylacetamide?
The IUPAC name of 2-(3-aminoisoindol-1-ylidene)-2-cyano-N-phenylacetamide (CID 57236985) is 2-(3-aminoisoindol-1-ylidene)-2-cyano-N-phenylacetamide.
What is the SMILES notation for 2-(3-aminoisoindol-1-ylidene)-2-cyano-N-phenylacetamide?
The canonical SMILES for 2-(3-aminoisoindol-1-ylidene)-2-cyano-N-phenylacetamide is N#CC(C(=O)Nc1ccccc1)=C1N=C(N)c2ccccc21.
What is the InChIKey of 2-(3-aminoisoindol-1-ylidene)-2-cyano-N-phenylacetamide?
The InChIKey is OGAMRAQUAIMWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O/c18-10-14(17(22)20-11-6-2-1-3-7-11)15-12-8-4-5-9-13(12)16(19)21-15/h1-9H,(H2,19,21)(H,20,22).
What are the key properties of 2-(3-aminoisoindol-1-ylidene)-2-cyano-N-phenylacetamide?
2-(3-aminoisoindol-1-ylidene)-2-cyano-N-phenylacetamide has a molecular weight of 288.31 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoisoindol-1-ylidene)-2-cyano-N-phenylacetamide is sourced from PubChem (CID 57236985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).