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

C13H13N3O5 — CID 130431914

IUPACN-ethyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCCNC(=O)C(C)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C13H13N3O5/c1-3-14-11(17)7(2)15-12(18)8-5-4-6-9(16(20)21)10(8)13(15)19/h4-7H,3H2,1-2H3,(H,14,17)
InChIKeyBYSFZTHEOCILKG-UHFFFAOYSA-N
MW291.26 g/mol
LogP0.72
Rot. Bonds4

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

N-ethyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 130431914) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is N-ethyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-ethyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
PubChem CID130431914
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC NameN-ethyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCCNC(=O)C(C)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C13H13N3O5/c1-3-14-11(17)7(2)15-12(18)8-5-4-6-9(16(20)21)10(8)13(15)19/h4-7H,3H2,1-2H3,(H,14,17)
InChIKeyBYSFZTHEOCILKG-UHFFFAOYSA-N
XLogP0.72
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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

N-(2-methyl-3-nitrophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55363265
N-(4-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 2915004
N-(2,3-dimethylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55333968
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55765577
(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-quinolin-2-ylpropanamide
CID 55942964
N-(2-amino-2-oxoethyl)-3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzamide
CID 55664528
(2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 747102
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide
CID 43043205
(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylhexanamide
CID 40548160
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 25473450
methyl 3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]-3-thiophen-2-ylpropanoate
CID 55515276
N-(3-acetamido-4-fluorophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55538037

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-ethyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (CID 130431914) is N-ethyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-ethyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-ethyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is CCNC(=O)C(C)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of N-ethyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is BYSFZTHEOCILKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-3-14-11(17)7(2)15-12(18)8-5-4-6-9(16(20)21)10(8)13(15)19/h4-7H,3H2,1-2H3,(H,14,17).
What are the key properties of N-ethyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
N-ethyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 291.26 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 130431914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).