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

C18H15N3O5 — CID 1115307

IUPACN-(3-methylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCc1cccc(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1
InChIInChI=1S/C18H15N3O5/c1-11-4-2-5-12(10-11)19-15(22)8-9-20-17(23)13-6-3-7-14(21(25)26)16(13)18(20)24/h2-7,10H,8-9H2,1H3,(H,19,22)
InChIKeyXBNUCSFWFSWJLX-UHFFFAOYSA-N
MW353.33 g/mol
LogP2.53
Rot. Bonds5

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

N-(3-methylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 1115307) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is N-(3-methylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
PubChem CID1115307
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC NameN-(3-methylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCc1cccc(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1
InChIInChI=1S/C18H15N3O5/c1-11-4-2-5-12(10-11)19-15(22)8-9-20-17(23)13-6-3-7-14(21(25)26)16(13)18(20)24/h2-7,10H,8-9H2,1H3,(H,19,22)
InChIKeyXBNUCSFWFSWJLX-UHFFFAOYSA-N
XLogP2.53
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-(3-methylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (CID 1115307) is N-(3-methylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-(3-methylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-(3-methylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is Cc1cccc(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1.
What is the InChIKey of N-(3-methylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is XBNUCSFWFSWJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5/c1-11-4-2-5-12(10-11)19-15(22)8-9-20-17(23)13-6-3-7-14(21(25)26)16(13)18(20)24/h2-7,10H,8-9H2,1H3,(H,19,22).
What are the key properties of N-(3-methylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
N-(3-methylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 353.33 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 1115307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).