N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3-hydroxybenzamide

C17H11N3O4 — CID 142452714

IUPACN-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3-hydroxybenzamide
SMILESN#CCN1C(=O)c2ccc(NC(=O)c3cccc(O)c3)cc2C1=O
InChIInChI=1S/C17H11N3O4/c18-6-7-20-16(23)13-5-4-11(9-14(13)17(20)24)19-15(22)10-2-1-3-12(21)8-10/h1-5,8-9,21H,7H2,(H,19,22)
InChIKeyWDAZJFVWUHICPU-UHFFFAOYSA-N
MW321.29 g/mol
LogP1.76
Rot. Bonds3

About N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3-hydroxybenzamide

N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3-hydroxybenzamide (PubChem CID 142452714) has the molecular formula C17H11N3O4 and a molecular weight of 321.29 g/mol. Its IUPAC name is N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3-hydroxybenzamide.

Molecular Properties

Compound NameN-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3-hydroxybenzamide
PubChem CID142452714
Molecular FormulaC17H11N3O4
Molecular Weight321.29 g/mol
Exact Mass321.07
IUPAC NameN-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3-hydroxybenzamide
SMILESN#CCN1C(=O)c2ccc(NC(=O)c3cccc(O)c3)cc2C1=O
InChIInChI=1S/C17H11N3O4/c18-6-7-20-16(23)13-5-4-11(9-14(13)17(20)24)19-15(22)10-2-1-3-12(21)8-10/h1-5,8-9,21H,7H2,(H,19,22)
InChIKeyWDAZJFVWUHICPU-UHFFFAOYSA-N
XLogP1.76
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3,5-dihydroxybenzamide
CID 142452732
N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-4-(3-methoxyphenyl)benzamide
CID 142452691
N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-2-nitrobenzamide
CID 135357517
N-(2-benzyl-1,3-dioxoisoindol-5-yl)-4-hydroxybenzamide
CID 135358086
N-[4-(cyanomethyl)phenyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 9260427
3-hydroxy-N-(4-methylphenyl)benzamide
CID 10900357
N-(3-hydroxyphenyl)-2-(4-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 17358826
N-(3-hydroxyphenyl)-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide
CID 2185532
N-(2-methyl-1,3-dioxoisoindol-5-yl)-3-phenoxybenzamide
CID 4194063
3-[(3-hydroxybenzoyl)amino]benzamide
CID 103605136
N-(1,3-dioxoisoindol-5-yl)-2-ethyl-1,3-dioxoisoindole-5-carboxamide
CID 17172105
N-[3-(aminomethyl)phenyl]-3-hydroxybenzamide
CID 16772041

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3-hydroxybenzamide?
The IUPAC name of N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3-hydroxybenzamide (CID 142452714) is N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3-hydroxybenzamide.
What is the SMILES notation for N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3-hydroxybenzamide?
The canonical SMILES for N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3-hydroxybenzamide is N#CCN1C(=O)c2ccc(NC(=O)c3cccc(O)c3)cc2C1=O.
What is the InChIKey of N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3-hydroxybenzamide?
The InChIKey is WDAZJFVWUHICPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O4/c18-6-7-20-16(23)13-5-4-11(9-14(13)17(20)24)19-15(22)10-2-1-3-12(21)8-10/h1-5,8-9,21H,7H2,(H,19,22).
What are the key properties of N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3-hydroxybenzamide?
N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3-hydroxybenzamide has a molecular weight of 321.29 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3-hydroxybenzamide is sourced from PubChem (CID 142452714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).