N-(2-methoxy-4-nitrophenyl)-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide

C20H19N3O6 — CID 2926188

IUPACN-(2-methoxy-4-nitrophenyl)-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc2c(c1)C(=O)N(CC(C)C)C2=O
InChIInChI=1S/C20H19N3O6/c1-11(2)10-22-19(25)14-6-4-12(8-15(14)20(22)26)18(24)21-16-7-5-13(23(27)28)9-17(16)29-3/h4-9,11H,10H2,1-3H3,(H,21,24)
InChIKeyBWDDCXLJJHDIFW-UHFFFAOYSA-N
MW397.39 g/mol
LogP3.11
Rot. Bonds6

About N-(2-methoxy-4-nitrophenyl)-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide

N-(2-methoxy-4-nitrophenyl)-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 2926188) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is N-(2-methoxy-4-nitrophenyl)-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-(2-methoxy-4-nitrophenyl)-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID2926188
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC NameN-(2-methoxy-4-nitrophenyl)-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc2c(c1)C(=O)N(CC(C)C)C2=O
InChIInChI=1S/C20H19N3O6/c1-11(2)10-22-19(25)14-6-4-12(8-15(14)20(22)26)18(24)21-16-7-5-13(23(27)28)9-17(16)29-3/h4-9,11H,10H2,1-3H3,(H,21,24)
InChIKeyBWDDCXLJJHDIFW-UHFFFAOYSA-N
XLogP3.11
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 53.11
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-(2-methoxy-4-nitrophenyl)-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-(2-methoxy-4-nitrophenyl)-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide (CID 2926188) is N-(2-methoxy-4-nitrophenyl)-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-(2-methoxy-4-nitrophenyl)-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-(2-methoxy-4-nitrophenyl)-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide is COc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc2c(c1)C(=O)N(CC(C)C)C2=O.
What is the InChIKey of N-(2-methoxy-4-nitrophenyl)-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is BWDDCXLJJHDIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6/c1-11(2)10-22-19(25)14-6-4-12(8-15(14)20(22)26)18(24)21-16-7-5-13(23(27)28)9-17(16)29-3/h4-9,11H,10H2,1-3H3,(H,21,24).
What are the key properties of N-(2-methoxy-4-nitrophenyl)-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide?
N-(2-methoxy-4-nitrophenyl)-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 397.39 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-4-nitrophenyl)-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 2926188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).