2-butyl-N-methyl-N-[(2-nitrophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide

C21H21N3O5 — CID 46687418

IUPAC2-butyl-N-methyl-N-[(2-nitrophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)N(C)Cc3ccccc3[N+](=O)[O-])cc2C1=O
InChIInChI=1S/C21H21N3O5/c1-3-4-11-23-20(26)16-10-9-14(12-17(16)21(23)27)19(25)22(2)13-15-7-5-6-8-18(15)24(28)29/h5-10,12H,3-4,11,13H2,1-2H3
InChIKeyNDIHIMWBEHMEIM-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.26
Rot. Bonds7

About 2-butyl-N-methyl-N-[(2-nitrophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide

2-butyl-N-methyl-N-[(2-nitrophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 46687418) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 2-butyl-N-methyl-N-[(2-nitrophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-butyl-N-methyl-N-[(2-nitrophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide
PubChem CID46687418
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name2-butyl-N-methyl-N-[(2-nitrophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)N(C)Cc3ccccc3[N+](=O)[O-])cc2C1=O
InChIInChI=1S/C21H21N3O5/c1-3-4-11-23-20(26)16-10-9-14(12-17(16)21(23)27)19(25)22(2)13-15-7-5-6-8-18(15)24(28)29/h5-10,12H,3-4,11,13H2,1-2H3
InChIKeyNDIHIMWBEHMEIM-UHFFFAOYSA-N
XLogP3.26
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.26
H-Bond Donors ≤ 50
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 2-butyl-N-methyl-N-[(2-nitrophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-butyl-N-methyl-N-[(2-nitrophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide (CID 46687418) is 2-butyl-N-methyl-N-[(2-nitrophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-butyl-N-methyl-N-[(2-nitrophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-butyl-N-methyl-N-[(2-nitrophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide is CCCCN1C(=O)c2ccc(C(=O)N(C)Cc3ccccc3[N+](=O)[O-])cc2C1=O.
What is the InChIKey of 2-butyl-N-methyl-N-[(2-nitrophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is NDIHIMWBEHMEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-3-4-11-23-20(26)16-10-9-14(12-17(16)21(23)27)19(25)22(2)13-15-7-5-6-8-18(15)24(28)29/h5-10,12H,3-4,11,13H2,1-2H3.
What are the key properties of 2-butyl-N-methyl-N-[(2-nitrophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide?
2-butyl-N-methyl-N-[(2-nitrophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 395.42 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-methyl-N-[(2-nitrophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 46687418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).