2-(3-acetamidonaphthalen-2-yl)-1,3-dioxoisoindole-5-carboxylate

C21H13N2O5- — CID 4063318

IUPAC2-(3-acetamidonaphthalen-2-yl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(=O)Nc1cc2ccccc2cc1N1C(=O)c2ccc(C(=O)[O-])cc2C1=O
InChIInChI=1S/C21H14N2O5/c1-11(24)22-17-9-12-4-2-3-5-13(12)10-18(17)23-19(25)15-7-6-14(21(27)28)8-16(15)20(23)26/h2-10H,1H3,(H,22,24)(H,27,28)/p-1
InChIKeyQDAMBXGYACXLJN-UHFFFAOYSA-M
MW373.34 g/mol
LogP1.96
Rot. Bonds3

About 2-(3-acetamidonaphthalen-2-yl)-1,3-dioxoisoindole-5-carboxylate

2-(3-acetamidonaphthalen-2-yl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 4063318) has the molecular formula C21H13N2O5- and a molecular weight of 373.34 g/mol. Its IUPAC name is 2-(3-acetamidonaphthalen-2-yl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name2-(3-acetamidonaphthalen-2-yl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID4063318
Molecular FormulaC21H13N2O5-
Molecular Weight373.34 g/mol
Exact Mass373.08
IUPAC Name2-(3-acetamidonaphthalen-2-yl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(=O)Nc1cc2ccccc2cc1N1C(=O)c2ccc(C(=O)[O-])cc2C1=O
InChIInChI=1S/C21H14N2O5/c1-11(24)22-17-9-12-4-2-3-5-13(12)10-18(17)23-19(25)15-7-6-14(21(27)28)8-16(15)20(23)26/h2-10H,1H3,(H,22,24)(H,27,28)/p-1
InChIKeyQDAMBXGYACXLJN-UHFFFAOYSA-M
XLogP1.96
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetamidonaphthalen-2-yl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of 2-(3-acetamidonaphthalen-2-yl)-1,3-dioxoisoindole-5-carboxylate (CID 4063318) is 2-(3-acetamidonaphthalen-2-yl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for 2-(3-acetamidonaphthalen-2-yl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for 2-(3-acetamidonaphthalen-2-yl)-1,3-dioxoisoindole-5-carboxylate is CC(=O)Nc1cc2ccccc2cc1N1C(=O)c2ccc(C(=O)[O-])cc2C1=O.
What is the InChIKey of 2-(3-acetamidonaphthalen-2-yl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is QDAMBXGYACXLJN-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H14N2O5/c1-11(24)22-17-9-12-4-2-3-5-13(12)10-18(17)23-19(25)15-7-6-14(21(27)28)8-16(15)20(23)26/h2-10H,1H3,(H,22,24)(H,27,28)/p-1.
What are the key properties of 2-(3-acetamidonaphthalen-2-yl)-1,3-dioxoisoindole-5-carboxylate?
2-(3-acetamidonaphthalen-2-yl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 373.34 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetamidonaphthalen-2-yl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 4063318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).