N-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide

C13H13N3O5 — CID 3661576

IUPACN-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
SMILESCNC(=O)CCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C13H13N3O5/c1-14-10(17)6-3-7-15-12(18)8-4-2-5-9(16(20)21)11(8)13(15)19/h2,4-5H,3,6-7H2,1H3,(H,14,17)
InChIKeyKGGFPFYDKJNPIY-UHFFFAOYSA-N
MW291.26 g/mol
LogP0.72
Rot. Bonds5

About N-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide

N-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide (PubChem CID 3661576) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is N-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide.

Molecular Properties

Compound NameN-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
PubChem CID3661576
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC NameN-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
SMILESCNC(=O)CCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C13H13N3O5/c1-14-10(17)6-3-7-15-12(18)8-4-2-5-9(16(20)21)11(8)13(15)19/h2,4-5H,3,6-7H2,1H3,(H,14,17)
InChIKeyKGGFPFYDKJNPIY-UHFFFAOYSA-N
XLogP0.72
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 50.72
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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Related Compounds

4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 765472
N-cyclohexyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 4108672
N-(2-methoxyethyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19174378
4-[[4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]benzamide
CID 108743913
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 108737328
N-(3-fluorophenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19170181
3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 718182
N-(4-butylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19170154
N-(2,6-diethylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 1189023
6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide
CID 19184188
N-[2-(dimethylamino)ethyl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 110839140

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide?
The IUPAC name of N-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide (CID 3661576) is N-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide.
What is the SMILES notation for N-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide?
The canonical SMILES for N-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide is CNC(=O)CCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of N-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide?
The InChIKey is KGGFPFYDKJNPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-14-10(17)6-3-7-15-12(18)8-4-2-5-9(16(20)21)11(8)13(15)19/h2,4-5H,3,6-7H2,1H3,(H,14,17).
What are the key properties of N-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide?
N-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide has a molecular weight of 291.26 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide is sourced from PubChem (CID 3661576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).