2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-4-nitrophenyl)acetamide

C17H13N3O5 — CID 2878056

IUPAC2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-4-nitrophenyl)acetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H13N3O5/c1-10-8-11(20(24)25)6-7-14(10)18-15(21)9-19-16(22)12-4-2-3-5-13(12)17(19)23/h2-8H,9H2,1H3,(H,18,21)
InChIKeyDRQPXIATIRSGKD-UHFFFAOYSA-N
MW339.31 g/mol
LogP2.14
Rot. Bonds4

About 2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-4-nitrophenyl)acetamide

2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-4-nitrophenyl)acetamide (PubChem CID 2878056) has the molecular formula C17H13N3O5 and a molecular weight of 339.31 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-4-nitrophenyl)acetamide
PubChem CID2878056
Molecular FormulaC17H13N3O5
Molecular Weight339.31 g/mol
Exact Mass339.09
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-4-nitrophenyl)acetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H13N3O5/c1-10-8-11(20(24)25)6-7-14(10)18-15(21)9-19-16(22)12-4-2-3-5-13(12)17(19)23/h2-8H,9H2,1H3,(H,18,21)
InChIKeyDRQPXIATIRSGKD-UHFFFAOYSA-N
XLogP2.14
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926263
N-(2-cyanophenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2706886
2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 18555234
N-(2-ethoxyphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 1300340
3-amino-N-(2-methyl-4-nitrophenyl)propanamide
CID 43424697
N-(2-methoxy-5-methylphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2581330
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-4-nitrophenyl)-3-phenylpropanamide
CID 7067695
N-(1,3-dioxo-2-phenylisoindol-4-yl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2937315
N-(3-methylphenyl)-2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzamide
CID 34311901
N-(2-methyl-4-nitrophenyl)-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 19241398
N-(5-chloro-2-fluorophenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 8820768
2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-nitrophenolate
CID 7375552

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-4-nitrophenyl)acetamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-4-nitrophenyl)acetamide (CID 2878056) is 2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-4-nitrophenyl)acetamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-4-nitrophenyl)acetamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-4-nitrophenyl)acetamide?
The InChIKey is DRQPXIATIRSGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5/c1-10-8-11(20(24)25)6-7-14(10)18-15(21)9-19-16(22)12-4-2-3-5-13(12)17(19)23/h2-8H,9H2,1H3,(H,18,21).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-4-nitrophenyl)acetamide?
2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-4-nitrophenyl)acetamide has a molecular weight of 339.31 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-4-nitrophenyl)acetamide is sourced from PubChem (CID 2878056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).