N-(2,5-dimethoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide

C19H17N3O7 — CID 1115319

IUPACN-(2,5-dimethoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCOc1ccc(OC)c(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1
InChIInChI=1S/C19H17N3O7/c1-28-11-6-7-15(29-2)13(10-11)20-16(23)8-9-21-18(24)12-4-3-5-14(22(26)27)17(12)19(21)25/h3-7,10H,8-9H2,1-2H3,(H,20,23)
InChIKeyJSQPGGPPWYPNJG-UHFFFAOYSA-N
MW399.36 g/mol
LogP2.24
Rot. Bonds7

About N-(2,5-dimethoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide

N-(2,5-dimethoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 1115319) has the molecular formula C19H17N3O7 and a molecular weight of 399.36 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
PubChem CID1115319
Molecular FormulaC19H17N3O7
Molecular Weight399.36 g/mol
Exact Mass399.11
IUPAC NameN-(2,5-dimethoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCOc1ccc(OC)c(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1
InChIInChI=1S/C19H17N3O7/c1-28-11-6-7-15(29-2)13(10-11)20-16(23)8-9-21-18(24)12-4-3-5-14(22(26)27)17(12)19(21)25/h3-7,10H,8-9H2,1-2H3,(H,20,23)
InChIKeyJSQPGGPPWYPNJG-UHFFFAOYSA-N
XLogP2.24
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2,5-dimethoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (CID 1115319) is N-(2,5-dimethoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is COc1ccc(OC)c(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is JSQPGGPPWYPNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O7/c1-28-11-6-7-15(29-2)13(10-11)20-16(23)8-9-21-18(24)12-4-3-5-14(22(26)27)17(12)19(21)25/h3-7,10H,8-9H2,1-2H3,(H,20,23).
What are the key properties of N-(2,5-dimethoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
N-(2,5-dimethoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 399.36 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 1115319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).