3-amino-2-(2,5-dioxopyrrol-1-yl)propanal;ethane

C9H14N2O3 — CID 145374973

IUPAC3-amino-2-(2,5-dioxopyrrol-1-yl)propanal;ethane
SMILESCC.NCC(C=O)N1C(=O)C=CC1=O
InChIInChI=1S/C7H8N2O3.C2H6/c8-3-5(4-10)9-6(11)1-2-7(9)12;1-2/h1-2,4-5H,3,8H2;1-2H3
InChIKeySACILIDLTRVSTC-UHFFFAOYSA-N
MW198.22 g/mol
LogP-0.54
Rot. Bonds3

About 3-amino-2-(2,5-dioxopyrrol-1-yl)propanal;ethane

3-amino-2-(2,5-dioxopyrrol-1-yl)propanal;ethane (PubChem CID 145374973) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-amino-2-(2,5-dioxopyrrol-1-yl)propanal;ethane.

Molecular Properties

Compound Name3-amino-2-(2,5-dioxopyrrol-1-yl)propanal;ethane
PubChem CID145374973
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name3-amino-2-(2,5-dioxopyrrol-1-yl)propanal;ethane
SMILESCC.NCC(C=O)N1C(=O)C=CC1=O
InChIInChI=1S/C7H8N2O3.C2H6/c8-3-5(4-10)9-6(11)1-2-7(9)12;1-2/h1-2,4-5H,3,8H2;1-2H3
InChIKeySACILIDLTRVSTC-UHFFFAOYSA-N
XLogP-0.54
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dioxopyrrol-1-yl)-4-oxopentanal
CID 90967228
3-amino-2-(2,5-dioxopyrrol-1-yl)propanamide
CID 129198560
1-[1-(1-aminopropan-2-yloxy)propan-2-yl]pyrrole-2,5-dione
CID 123874538
1-(2-amino-1-cyclopropylethyl)pyrrole-2,5-dione
CID 65194125
1-[(2S)-1-amino-5,5-dimethyl-3-oxohexan-2-yl]pyrrole-2,5-dione
CID 130376840
2-aminoacetaldehyde;5-methylidene-1-propan-2-ylpyrrol-2-one;2-methylpentane
CID 162444116
1-(1-amino-4-methyl-3-oxopentan-2-yl)-5-methylidenepyrrol-2-one
CID 177144734
3-amino-2-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutyl)propanamide
CID 146319849
ethane;1-(3-oxobutan-2-yl)pyrrole-2,5-dione
CID 176999614
3-amino-2-piperidin-1-ylpropanal
CID 131967781
1-[(2R,3R)-4-(2,5-dioxopyrrol-1-yl)-2,3-dihydroxybutyl]pyrrole-2,5-dione
CID 84820686
1-[(3S)-4-(2,5-dioxopyrrol-1-yl)-2,3-dihydroxybutyl]pyrrole-2,5-dione
CID 139814524

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2,5-dioxopyrrol-1-yl)propanal;ethane?
The IUPAC name of 3-amino-2-(2,5-dioxopyrrol-1-yl)propanal;ethane (CID 145374973) is 3-amino-2-(2,5-dioxopyrrol-1-yl)propanal;ethane.
What is the SMILES notation for 3-amino-2-(2,5-dioxopyrrol-1-yl)propanal;ethane?
The canonical SMILES for 3-amino-2-(2,5-dioxopyrrol-1-yl)propanal;ethane is CC.NCC(C=O)N1C(=O)C=CC1=O.
What is the InChIKey of 3-amino-2-(2,5-dioxopyrrol-1-yl)propanal;ethane?
The InChIKey is SACILIDLTRVSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3.C2H6/c8-3-5(4-10)9-6(11)1-2-7(9)12;1-2/h1-2,4-5H,3,8H2;1-2H3.
What are the key properties of 3-amino-2-(2,5-dioxopyrrol-1-yl)propanal;ethane?
3-amino-2-(2,5-dioxopyrrol-1-yl)propanal;ethane has a molecular weight of 198.22 g/mol, XLogP of -0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2,5-dioxopyrrol-1-yl)propanal;ethane is sourced from PubChem (CID 145374973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).