2-cyano-N-[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]acetamide

C18H13N3O3 — CID 168522994

IUPAC2-cyano-N-[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]acetamide
SMILESCc1ccccc1N1C(=O)c2cccc(NC(=O)CC#N)c2C1=O
InChIInChI=1S/C18H13N3O3/c1-11-5-2-3-8-14(11)21-17(23)12-6-4-7-13(16(12)18(21)24)20-15(22)9-10-19/h2-8H,9H2,1H3,(H,20,22)
InChIKeyZCXTWPQKSVWNGV-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.65
Rot. Bonds3

About 2-cyano-N-[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]acetamide

2-cyano-N-[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]acetamide (PubChem CID 168522994) has the molecular formula C18H13N3O3 and a molecular weight of 319.32 g/mol. Its IUPAC name is 2-cyano-N-[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]acetamide
PubChem CID168522994
Molecular FormulaC18H13N3O3
Molecular Weight319.32 g/mol
Exact Mass319.10
IUPAC Name2-cyano-N-[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]acetamide
SMILESCc1ccccc1N1C(=O)c2cccc(NC(=O)CC#N)c2C1=O
InChIInChI=1S/C18H13N3O3/c1-11-5-2-3-8-14(11)21-17(23)12-6-4-7-13(16(12)18(21)24)20-15(22)9-10-19/h2-8H,9H2,1H3,(H,20,22)
InChIKeyZCXTWPQKSVWNGV-UHFFFAOYSA-N
XLogP2.65
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]formamide
CID 168652528
3-[[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345516
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-(2-methylphenyl)isoindole-1,3-dione
CID 168558302
4-bromo-2-(2-methylphenyl)isoindole-1,3-dione
CID 169336941
N-[2-[(2-cyanoacetyl)amino]phenyl]-2-methylbenzamide
CID 108922967
methyl 1-(2-hydroxyethyl)-4-[[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168563282
2-cyano-N-[3-methyl-2-(propan-2-ylamino)phenyl]acetamide
CID 168520610
N-[3-(1,3-dioxoisoindol-2-yl)-2-methylphenyl]-3-methylbutanamide
CID 168516325
N-(1,3-dioxo-2-phenylisoindol-4-yl)-3-phenylpropanamide
CID 1041271
2-cyano-N-(2,5-dimethylphenyl)acetamide
CID 2360619
2-cyano-N-(2-methylsulfanylphenyl)acetamide
CID 82672014
N-[3-chloro-2-(3-methylthiophen-2-yl)phenyl]-2-cyanoacetamide
CID 123446944

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]acetamide?
The IUPAC name of 2-cyano-N-[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]acetamide (CID 168522994) is 2-cyano-N-[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]acetamide.
What is the SMILES notation for 2-cyano-N-[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]acetamide?
The canonical SMILES for 2-cyano-N-[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]acetamide is Cc1ccccc1N1C(=O)c2cccc(NC(=O)CC#N)c2C1=O.
What is the InChIKey of 2-cyano-N-[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]acetamide?
The InChIKey is ZCXTWPQKSVWNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3/c1-11-5-2-3-8-14(11)21-17(23)12-6-4-7-13(16(12)18(21)24)20-15(22)9-10-19/h2-8H,9H2,1H3,(H,20,22).
What are the key properties of 2-cyano-N-[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]acetamide?
2-cyano-N-[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]acetamide has a molecular weight of 319.32 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]acetamide is sourced from PubChem (CID 168522994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).