N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

C14H15N3O5 — CID 2704808

IUPACN-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCCCCNC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C14H15N3O5/c1-2-3-7-15-11(18)8-16-13(19)9-5-4-6-10(17(21)22)12(9)14(16)20/h4-6H,2-3,7-8H2,1H3,(H,15,18)
InChIKeyBDENNKZGWBXECR-UHFFFAOYSA-N
MW305.29 g/mol
LogP1.11
Rot. Bonds6

About N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 2704808) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID2704808
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC NameN-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCCCCNC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C14H15N3O5/c1-2-3-7-15-11(18)8-16-13(19)9-5-4-6-10(17(21)22)12(9)14(16)20/h4-6H,2-3,7-8H2,1H3,(H,15,18)
InChIKeyBDENNKZGWBXECR-UHFFFAOYSA-N
XLogP1.11
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(dimethylamino)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 110839141
N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 130441943
N-[2-(4-methoxyphenoxy)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 27173719
N-carbamoyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704913
N-butyl-2-(4-fluoro-1,3-dioxoisoindol-2-yl)acetamide
CID 113201607
ethyl 4-[[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]butanoate
CID 55304766
N-[(2R)-5-methylhexan-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 8882023
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,2,4-triazol-4-yl)acetamide
CID 845890
N-(4-acetylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2705004
2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione
CID 122210343
3-[[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]benzoic acid
CID 108745382

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (CID 2704808) is N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is CCCCNC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is BDENNKZGWBXECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5/c1-2-3-7-15-11(18)8-16-13(19)9-5-4-6-10(17(21)22)12(9)14(16)20/h4-6H,2-3,7-8H2,1H3,(H,15,18).
What are the key properties of N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 305.29 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 2704808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).