N-(4-chlorophenyl)-N-cyano-2-(3-oxoisoindol-1-ylidene)acetamide

C17H10ClN3O2 — CID 57089700

IUPACN-(4-chlorophenyl)-N-cyano-2-(3-oxoisoindol-1-ylidene)acetamide
SMILESN#CN(C(=O)C=C1NC(=O)c2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C17H10ClN3O2/c18-11-5-7-12(8-6-11)21(10-19)16(22)9-15-13-3-1-2-4-14(13)17(23)20-15/h1-9H,(H,20,23)
InChIKeyLHCDSDNXXSFKRT-UHFFFAOYSA-N
MW323.74 g/mol
LogP2.94
Rot. Bonds2

About N-(4-chlorophenyl)-N-cyano-2-(3-oxoisoindol-1-ylidene)acetamide

N-(4-chlorophenyl)-N-cyano-2-(3-oxoisoindol-1-ylidene)acetamide (PubChem CID 57089700) has the molecular formula C17H10ClN3O2 and a molecular weight of 323.74 g/mol. Its IUPAC name is N-(4-chlorophenyl)-N-cyano-2-(3-oxoisoindol-1-ylidene)acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-N-cyano-2-(3-oxoisoindol-1-ylidene)acetamide
PubChem CID57089700
Molecular FormulaC17H10ClN3O2
Molecular Weight323.74 g/mol
Exact Mass323.05
IUPAC NameN-(4-chlorophenyl)-N-cyano-2-(3-oxoisoindol-1-ylidene)acetamide
SMILESN#CN(C(=O)C=C1NC(=O)c2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C17H10ClN3O2/c18-11-5-7-12(8-6-11)21(10-19)16(22)9-15-13-3-1-2-4-14(13)17(23)20-15/h1-9H,(H,20,23)
InChIKeyLHCDSDNXXSFKRT-UHFFFAOYSA-N
XLogP2.94
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.74
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-N-cyano-2-(3-oxoisoindol-1-ylidene)acetamide?
The IUPAC name of N-(4-chlorophenyl)-N-cyano-2-(3-oxoisoindol-1-ylidene)acetamide (CID 57089700) is N-(4-chlorophenyl)-N-cyano-2-(3-oxoisoindol-1-ylidene)acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-N-cyano-2-(3-oxoisoindol-1-ylidene)acetamide?
The canonical SMILES for N-(4-chlorophenyl)-N-cyano-2-(3-oxoisoindol-1-ylidene)acetamide is N#CN(C(=O)C=C1NC(=O)c2ccccc21)c1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-N-cyano-2-(3-oxoisoindol-1-ylidene)acetamide?
The InChIKey is LHCDSDNXXSFKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClN3O2/c18-11-5-7-12(8-6-11)21(10-19)16(22)9-15-13-3-1-2-4-14(13)17(23)20-15/h1-9H,(H,20,23).
What are the key properties of N-(4-chlorophenyl)-N-cyano-2-(3-oxoisoindol-1-ylidene)acetamide?
N-(4-chlorophenyl)-N-cyano-2-(3-oxoisoindol-1-ylidene)acetamide has a molecular weight of 323.74 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-N-cyano-2-(3-oxoisoindol-1-ylidene)acetamide is sourced from PubChem (CID 57089700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).