N-(3-hydroxyphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide

C17H13N3O6 — CID 1120365

IUPACN-(3-hydroxyphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESO=C(CCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1cccc(O)c1
InChIInChI=1S/C17H13N3O6/c21-12-3-1-2-10(8-12)18-15(22)6-7-19-16(23)13-5-4-11(20(25)26)9-14(13)17(19)24/h1-5,8-9,21H,6-7H2,(H,18,22)
InChIKeyKICOEEWLGLMNPJ-UHFFFAOYSA-N
MW355.31 g/mol
LogP1.93
Rot. Bonds5

About N-(3-hydroxyphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide

N-(3-hydroxyphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 1120365) has the molecular formula C17H13N3O6 and a molecular weight of 355.31 g/mol. Its IUPAC name is N-(3-hydroxyphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(3-hydroxyphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide
PubChem CID1120365
Molecular FormulaC17H13N3O6
Molecular Weight355.31 g/mol
Exact Mass355.08
IUPAC NameN-(3-hydroxyphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESO=C(CCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1cccc(O)c1
InChIInChI=1S/C17H13N3O6/c21-12-3-1-2-10(8-12)18-15(22)6-7-19-16(23)13-5-4-11(20(25)26)9-14(13)17(19)24/h1-5,8-9,21H,6-7H2,(H,18,22)
InChIKeyKICOEEWLGLMNPJ-UHFFFAOYSA-N
XLogP1.93
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 51.93
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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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxyphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-(3-hydroxyphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide (CID 1120365) is N-(3-hydroxyphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-(3-hydroxyphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-(3-hydroxyphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide is O=C(CCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1cccc(O)c1.
What is the InChIKey of N-(3-hydroxyphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is KICOEEWLGLMNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O6/c21-12-3-1-2-10(8-12)18-15(22)6-7-19-16(23)13-5-4-11(20(25)26)9-14(13)17(19)24/h1-5,8-9,21H,6-7H2,(H,18,22).
What are the key properties of N-(3-hydroxyphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide?
N-(3-hydroxyphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 355.31 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxyphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 1120365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).