N-(3-hydroxyphenyl)-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzamide

C21H13N3O6 — CID 1357507

IUPACN-(3-hydroxyphenyl)-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzamide
SMILESO=C(Nc1cccc(O)c1)c1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
InChIInChI=1S/C21H13N3O6/c25-15-4-1-3-13(11-15)22-19(26)12-7-9-14(10-8-12)23-20(27)16-5-2-6-17(24(29)30)18(16)21(23)28/h1-11,25H,(H,22,26)
InChIKeyQVXGEXOIPYJRDZ-UHFFFAOYSA-N
MW403.35 g/mol
LogP3.35
Rot. Bonds4

About N-(3-hydroxyphenyl)-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzamide

N-(3-hydroxyphenyl)-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzamide (PubChem CID 1357507) has the molecular formula C21H13N3O6 and a molecular weight of 403.35 g/mol. Its IUPAC name is N-(3-hydroxyphenyl)-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzamide.

Molecular Properties

Compound NameN-(3-hydroxyphenyl)-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzamide
PubChem CID1357507
Molecular FormulaC21H13N3O6
Molecular Weight403.35 g/mol
Exact Mass403.08
IUPAC NameN-(3-hydroxyphenyl)-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzamide
SMILESO=C(Nc1cccc(O)c1)c1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
InChIInChI=1S/C21H13N3O6/c25-15-4-1-3-13(11-15)22-19(26)12-7-9-14(10-8-12)23-20(27)16-5-2-6-17(24(29)30)18(16)21(23)28/h1-11,25H,(H,22,26)
InChIKeyQVXGEXOIPYJRDZ-UHFFFAOYSA-N
XLogP3.35
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-(3-hydroxyphenyl)-2-(4-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 17358826
N-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-nitrobenzamide
CID 3956330
propyl 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 19168389
(4-tert-butylphenyl) 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 626418
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide
CID 56508343
4-nitro-2-(4-propan-2-ylphenyl)isoindole-1,3-dione
CID 19168396
2-(4-fluorophenyl)-N-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 9410846
[4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] prop-2-enoate
CID 5142305
4-(5,7-dioxopyrrolo[3,4-d]pyrimidin-6-yl)-N-(3-nitrophenyl)benzamide
CID 3315754
N-(3-nitrophenyl)-1,3-dioxo-2-(4-phenyldiazenylphenyl)isoindole-5-carboxamide
CID 3094268
4-(1,3-dioxoisoindol-2-yl)-N-(3-methylsulfanylphenyl)benzamide
CID 9402903
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-pyrrol-1-ylbenzamide
CID 56507056

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxyphenyl)-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzamide?
The IUPAC name of N-(3-hydroxyphenyl)-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzamide (CID 1357507) is N-(3-hydroxyphenyl)-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzamide.
What is the SMILES notation for N-(3-hydroxyphenyl)-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzamide?
The canonical SMILES for N-(3-hydroxyphenyl)-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzamide is O=C(Nc1cccc(O)c1)c1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1.
What is the InChIKey of N-(3-hydroxyphenyl)-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzamide?
The InChIKey is QVXGEXOIPYJRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O6/c25-15-4-1-3-13(11-15)22-19(26)12-7-9-14(10-8-12)23-20(27)16-5-2-6-17(24(29)30)18(16)21(23)28/h1-11,25H,(H,22,26).
What are the key properties of N-(3-hydroxyphenyl)-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzamide?
N-(3-hydroxyphenyl)-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzamide has a molecular weight of 403.35 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxyphenyl)-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzamide is sourced from PubChem (CID 1357507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).