2-cyano-2-[3-[4-(1,3-dioxoisoindol-2-yl)anilino]isoindol-1-ylidene]acetamide

C25H15N5O3 — CID 3018612

IUPAC2-cyano-2-[3-[4-(1,3-dioxoisoindol-2-yl)anilino]isoindol-1-ylidene]acetamide
SMILESN#CC(C(N)=O)=C1N=C(Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2)c2ccccc21
InChIInChI=1S/C25H15N5O3/c26-13-20(22(27)31)21-16-5-1-2-6-17(16)23(29-21)28-14-9-11-15(12-10-14)30-24(32)18-7-3-4-8-19(18)25(30)33/h1-12H,(H2,27,31)(H,28,29)
InChIKeyXHTAFVMLAHEELK-UHFFFAOYSA-N
MW433.43 g/mol
LogP3.08
Rot. Bonds3

About 2-cyano-2-[3-[4-(1,3-dioxoisoindol-2-yl)anilino]isoindol-1-ylidene]acetamide

2-cyano-2-[3-[4-(1,3-dioxoisoindol-2-yl)anilino]isoindol-1-ylidene]acetamide (PubChem CID 3018612) has the molecular formula C25H15N5O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is 2-cyano-2-[3-[4-(1,3-dioxoisoindol-2-yl)anilino]isoindol-1-ylidene]acetamide.

Molecular Properties

Compound Name2-cyano-2-[3-[4-(1,3-dioxoisoindol-2-yl)anilino]isoindol-1-ylidene]acetamide
PubChem CID3018612
Molecular FormulaC25H15N5O3
Molecular Weight433.43 g/mol
Exact Mass433.12
IUPAC Name2-cyano-2-[3-[4-(1,3-dioxoisoindol-2-yl)anilino]isoindol-1-ylidene]acetamide
SMILESN#CC(C(N)=O)=C1N=C(Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2)c2ccccc21
InChIInChI=1S/C25H15N5O3/c26-13-20(22(27)31)21-16-5-1-2-6-17(16)23(29-21)28-14-9-11-15(12-10-14)30-24(32)18-7-3-4-8-19(18)25(30)33/h1-12H,(H2,27,31)(H,28,29)
InChIKeyXHTAFVMLAHEELK-UHFFFAOYSA-N
XLogP3.08
TPSA128.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-[3-[4-(1,3-dioxoisoindol-2-yl)anilino]isoindol-1-ylidene]acetamide?
The IUPAC name of 2-cyano-2-[3-[4-(1,3-dioxoisoindol-2-yl)anilino]isoindol-1-ylidene]acetamide (CID 3018612) is 2-cyano-2-[3-[4-(1,3-dioxoisoindol-2-yl)anilino]isoindol-1-ylidene]acetamide.
What is the SMILES notation for 2-cyano-2-[3-[4-(1,3-dioxoisoindol-2-yl)anilino]isoindol-1-ylidene]acetamide?
The canonical SMILES for 2-cyano-2-[3-[4-(1,3-dioxoisoindol-2-yl)anilino]isoindol-1-ylidene]acetamide is N#CC(C(N)=O)=C1N=C(Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2)c2ccccc21.
What is the InChIKey of 2-cyano-2-[3-[4-(1,3-dioxoisoindol-2-yl)anilino]isoindol-1-ylidene]acetamide?
The InChIKey is XHTAFVMLAHEELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15N5O3/c26-13-20(22(27)31)21-16-5-1-2-6-17(16)23(29-21)28-14-9-11-15(12-10-14)30-24(32)18-7-3-4-8-19(18)25(30)33/h1-12H,(H2,27,31)(H,28,29).
What are the key properties of 2-cyano-2-[3-[4-(1,3-dioxoisoindol-2-yl)anilino]isoindol-1-ylidene]acetamide?
2-cyano-2-[3-[4-(1,3-dioxoisoindol-2-yl)anilino]isoindol-1-ylidene]acetamide has a molecular weight of 433.43 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-[3-[4-(1,3-dioxoisoindol-2-yl)anilino]isoindol-1-ylidene]acetamide is sourced from PubChem (CID 3018612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).