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

C18H15N3O6 — CID 1115316

IUPACN-(3-methoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCOc1cccc(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1
InChIInChI=1S/C18H15N3O6/c1-27-12-5-2-4-11(10-12)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)
InChIKeyOFTNHCLAOWEQIG-UHFFFAOYSA-N
MW369.33 g/mol
LogP2.23
Rot. Bonds6

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

N-(3-methoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 1115316) has the molecular formula C18H15N3O6 and a molecular weight of 369.33 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
PubChem CID1115316
Molecular FormulaC18H15N3O6
Molecular Weight369.33 g/mol
Exact Mass369.10
IUPAC NameN-(3-methoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCOc1cccc(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1
InChIInChI=1S/C18H15N3O6/c1-27-12-5-2-4-11(10-12)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)
InChIKeyOFTNHCLAOWEQIG-UHFFFAOYSA-N
XLogP2.23
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 52.23
H-Bond Donors ≤ 51
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

2-[4-[4-(3-Methoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
CID 164628184
3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-(4-methoxy-phenyl)-propionamide
CID 682229
3-[(3-Methoxyphenyl)amino]-1-(3-nitrophenyl)-1-propanone
CID 877418
N-(3-methoxyphenyl)-2-(3-methoxypropyl)-1,3-dioxo-5-isoindolecarboxamide
CID 1939777
N-(3-methoxyphenyl)-3-nitrobenzamide
CID 306640
N-(3-methoxyphenyl)-3-nitro-4-(pyrrolidin-1-yl)benzamide
CID 2943253
2-[(4-Methoxyphenyl)methyl]-5-nitroisoindole-1,3-dione
CID 16797324
4-amino-2-(3-methoxybenzyl)-1H-isoindole-1,3(2H)-dione
CID 850937
N-(3-methoxyphenyl)-3-methyl-2-nitrobenzamide
CID 889647
N-(2,5-Dimethoxy-phenyl)-3-(4-nitro-1,3-dioxo-1,3-dihydro-isoindol-2-yl)-propionamide
CID 1115319
N-(3-Hydroxy-phenyl)-3-(5-nitro-1,3-dioxo-1,3-dihydro-isoindol-2-yl)-propionamide
CID 1120365
N-(3-methoxyphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 1305474

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-(3-methoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (CID 1115316) is N-(3-methoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-(3-methoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-(3-methoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is COc1cccc(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1.
What is the InChIKey of N-(3-methoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is OFTNHCLAOWEQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O6/c1-27-12-5-2-4-11(10-12)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-methoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
N-(3-methoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 369.33 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 1115316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).