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

C18H15N3O6 — CID 1305474

IUPACN-(3-methoxyphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCOc1cccc(NC(=O)CCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1
InChIInChI=1S/C18H15N3O6/c1-27-13-4-2-3-11(9-13)19-16(22)7-8-20-17(23)14-6-5-12(21(25)26)10-15(14)18(20)24/h2-6,9-10H,7-8H2,1H3,(H,19,22)
InChIKeyNKTVCJWEKAPSPH-UHFFFAOYSA-N
MW369.33 g/mol
LogP2.23
Rot. Bonds6

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

N-(3-methoxyphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 1305474) has the molecular formula C18H15N3O6 and a molecular weight of 369.33 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide
PubChem CID1305474
Molecular FormulaC18H15N3O6
Molecular Weight369.33 g/mol
Exact Mass369.10
IUPAC NameN-(3-methoxyphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCOc1cccc(NC(=O)CCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1
InChIInChI=1S/C18H15N3O6/c1-27-13-4-2-3-11(9-13)19-16(22)7-8-20-17(23)14-6-5-12(21(25)26)10-15(14)18(20)24/h2-6,9-10H,7-8H2,1H3,(H,19,22)
InChIKeyNKTVCJWEKAPSPH-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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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-(3-methoxyphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide (CID 1305474) is N-(3-methoxyphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-(3-methoxyphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-(3-methoxyphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide is COc1cccc(NC(=O)CCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1.
What is the InChIKey of N-(3-methoxyphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is NKTVCJWEKAPSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O6/c1-27-13-4-2-3-11(9-13)19-16(22)7-8-20-17(23)14-6-5-12(21(25)26)10-15(14)18(20)24/h2-6,9-10H,7-8H2,1H3,(H,19,22).
What are the key properties of N-(3-methoxyphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide?
N-(3-methoxyphenyl)-3-(5-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-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 1305474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).