N-[4-[(E)-(1,3-dioxoisoindol-2-yl)iminomethyl]phenyl]acetamide

C17H13N3O3 — CID 5388850

IUPACN-[4-[(E)-(1,3-dioxoisoindol-2-yl)iminomethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=N/N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H13N3O3/c1-11(21)19-13-8-6-12(7-9-13)10-18-20-16(22)14-4-2-3-5-15(14)17(20)23/h2-10H,1H3,(H,19,21)/b18-10+
InChIKeyILCRETRYCYBSOE-VCHYOVAHSA-N
MW307.31 g/mol
LogP2.28
Rot. Bonds3

About N-[4-[(E)-(1,3-dioxoisoindol-2-yl)iminomethyl]phenyl]acetamide

N-[4-[(E)-(1,3-dioxoisoindol-2-yl)iminomethyl]phenyl]acetamide (PubChem CID 5388850) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is N-[4-[(E)-(1,3-dioxoisoindol-2-yl)iminomethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(E)-(1,3-dioxoisoindol-2-yl)iminomethyl]phenyl]acetamide
PubChem CID5388850
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC NameN-[4-[(E)-(1,3-dioxoisoindol-2-yl)iminomethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=N/N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H13N3O3/c1-11(21)19-13-8-6-12(7-9-13)10-18-20-16(22)14-4-2-3-5-15(14)17(20)23/h2-10H,1H3,(H,19,21)/b18-10+
InChIKeyILCRETRYCYBSOE-VCHYOVAHSA-N
XLogP2.28
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-(1,3-dioxoisoindol-2-yl)iminomethyl]phenyl]acetamide?
The IUPAC name of N-[4-[(E)-(1,3-dioxoisoindol-2-yl)iminomethyl]phenyl]acetamide (CID 5388850) is N-[4-[(E)-(1,3-dioxoisoindol-2-yl)iminomethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(E)-(1,3-dioxoisoindol-2-yl)iminomethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(E)-(1,3-dioxoisoindol-2-yl)iminomethyl]phenyl]acetamide is CC(=O)Nc1ccc(/C=N/N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of N-[4-[(E)-(1,3-dioxoisoindol-2-yl)iminomethyl]phenyl]acetamide?
The InChIKey is ILCRETRYCYBSOE-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H13N3O3/c1-11(21)19-13-8-6-12(7-9-13)10-18-20-16(22)14-4-2-3-5-15(14)17(20)23/h2-10H,1H3,(H,19,21)/b18-10+.
What are the key properties of N-[4-[(E)-(1,3-dioxoisoindol-2-yl)iminomethyl]phenyl]acetamide?
N-[4-[(E)-(1,3-dioxoisoindol-2-yl)iminomethyl]phenyl]acetamide has a molecular weight of 307.31 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-(1,3-dioxoisoindol-2-yl)iminomethyl]phenyl]acetamide is sourced from PubChem (CID 5388850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).