3,3-diamino-2-(2,5-dioxopyrrol-1-yl)-N-methylpropanamide

C8H12N4O3 — CID 70938309

IUPAC3,3-diamino-2-(2,5-dioxopyrrol-1-yl)-N-methylpropanamide
SMILESCNC(=O)C(C(N)N)N1C(=O)C=CC1=O
InChIInChI=1S/C8H12N4O3/c1-11-8(15)6(7(9)10)12-4(13)2-3-5(12)14/h2-3,6-7H,9-10H2,1H3,(H,11,15)
InChIKeyZLWBBVRYVZZCTD-UHFFFAOYSA-N
MW212.21 g/mol
LogP-2.73
Rot. Bonds3

About 3,3-diamino-2-(2,5-dioxopyrrol-1-yl)-N-methylpropanamide

3,3-diamino-2-(2,5-dioxopyrrol-1-yl)-N-methylpropanamide (PubChem CID 70938309) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is 3,3-diamino-2-(2,5-dioxopyrrol-1-yl)-N-methylpropanamide.

Molecular Properties

Compound Name3,3-diamino-2-(2,5-dioxopyrrol-1-yl)-N-methylpropanamide
PubChem CID70938309
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Name3,3-diamino-2-(2,5-dioxopyrrol-1-yl)-N-methylpropanamide
SMILESCNC(=O)C(C(N)N)N1C(=O)C=CC1=O
InChIInChI=1S/C8H12N4O3/c1-11-8(15)6(7(9)10)12-4(13)2-3-5(12)14/h2-3,6-7H,9-10H2,1H3,(H,11,15)
InChIKeyZLWBBVRYVZZCTD-UHFFFAOYSA-N
XLogP-2.73
TPSA118.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 5-2.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[1-[3-azanidyl-1-(methylamino)-1-oxopropan-2-yl]-5-oxopyrrol-2-ylidene]vanadium;ethane
CID 178136126
2-(2,5-dioxopyrrol-1-yl)pentanehydrazide
CID 175837532
methyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-hydroxypropanoate
CID 101212710
[2-amino-2-(2,5-dioxopyrrol-1-yl)ethyl] N-ethylcarbamate
CID 174539763
ethane;1-(3-oxobutan-2-yl)pyrrole-2,5-dione
CID 176999614
3-(2,5-dioxopyrrol-1-yl)-N-ethyl-2-methylbutanamide
CID 155058671
3-amino-2-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutyl)propanamide
CID 146319849
(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N,3-dimethylbutanamide
CID 164902005
hexyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methylbutanoate
CID 139984645
3-amino-N-(2-aminoethyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 174479454
3-amino-2-(2,5-dioxopyrrol-1-yl)propanamide
CID 129198560
(2S)-2-amino-N-methyl-2-phenylacetamide;hydrochloride
CID 68552126

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(2,5-dioxopyrrol-1-yl)-N-methylpropanamide?
The IUPAC name of 3,3-diamino-2-(2,5-dioxopyrrol-1-yl)-N-methylpropanamide (CID 70938309) is 3,3-diamino-2-(2,5-dioxopyrrol-1-yl)-N-methylpropanamide.
What is the SMILES notation for 3,3-diamino-2-(2,5-dioxopyrrol-1-yl)-N-methylpropanamide?
The canonical SMILES for 3,3-diamino-2-(2,5-dioxopyrrol-1-yl)-N-methylpropanamide is CNC(=O)C(C(N)N)N1C(=O)C=CC1=O.
What is the InChIKey of 3,3-diamino-2-(2,5-dioxopyrrol-1-yl)-N-methylpropanamide?
The InChIKey is ZLWBBVRYVZZCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-11-8(15)6(7(9)10)12-4(13)2-3-5(12)14/h2-3,6-7H,9-10H2,1H3,(H,11,15).
What are the key properties of 3,3-diamino-2-(2,5-dioxopyrrol-1-yl)-N-methylpropanamide?
3,3-diamino-2-(2,5-dioxopyrrol-1-yl)-N-methylpropanamide has a molecular weight of 212.21 g/mol, XLogP of -2.73, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(2,5-dioxopyrrol-1-yl)-N-methylpropanamide is sourced from PubChem (CID 70938309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).