N-[2-(dimethylamino)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

C14H16N4O5 — CID 110839141

IUPACN-[2-(dimethylamino)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCN(C)CCNC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C14H16N4O5/c1-16(2)7-6-15-11(19)8-17-13(20)9-4-3-5-10(18(22)23)12(9)14(17)21/h3-5H,6-8H2,1-2H3,(H,15,19)
InChIKeyNHKAURWQSUCQEW-UHFFFAOYSA-N
MW320.31 g/mol
LogP-0.13
Rot. Bonds6

About N-[2-(dimethylamino)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

N-[2-(dimethylamino)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 110839141) has the molecular formula C14H16N4O5 and a molecular weight of 320.31 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID110839141
Molecular FormulaC14H16N4O5
Molecular Weight320.31 g/mol
Exact Mass320.11
IUPAC NameN-[2-(dimethylamino)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCN(C)CCNC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C14H16N4O5/c1-16(2)7-6-15-11(19)8-17-13(20)9-4-3-5-10(18(22)23)12(9)14(17)21/h3-5H,6-8H2,1-2H3,(H,15,19)
InChIKeyNHKAURWQSUCQEW-UHFFFAOYSA-N
XLogP-0.13
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 5-0.13
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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Related Compounds

N-[2-(dimethylamino)ethyl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 110839140
N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704808
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
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,2,4-triazol-4-yl)acetamide
CID 845890
N-[2-(diethylamino)ethyl]-4-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzamide
CID 110839390
N-[(2R)-5-methylhexan-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 8882023
N-[2-(dimethylamino)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 110839142
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-[2-(dimethylamino)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (CID 110839141) is N-[2-(dimethylamino)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is CN(C)CCNC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is NHKAURWQSUCQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O5/c1-16(2)7-6-15-11(19)8-17-13(20)9-4-3-5-10(18(22)23)12(9)14(17)21/h3-5H,6-8H2,1-2H3,(H,15,19).
What are the key properties of N-[2-(dimethylamino)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
N-[2-(dimethylamino)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 320.31 g/mol, XLogP of -0.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 110839141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).