3-amino-3-hydroxyimino-2-methyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)propanamide

C13H14N4O4 — CID 76925740

IUPAC3-amino-3-hydroxyimino-2-methyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)propanamide
SMILESCC(C(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O)C(N)=NO
InChIInChI=1S/C13H14N4O4/c1-6(10(14)16-21)11(18)15-7-3-4-8-9(5-7)13(20)17(2)12(8)19/h3-6,21H,1-2H3,(H2,14,16)(H,15,18)
InChIKeyKIXCXQKBNVKEFE-UHFFFAOYSA-N
MW290.28 g/mol
LogP0.23
Rot. Bonds3

About 3-amino-3-hydroxyimino-2-methyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)propanamide

3-amino-3-hydroxyimino-2-methyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)propanamide (PubChem CID 76925740) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 3-amino-3-hydroxyimino-2-methyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)propanamide.

Molecular Properties

Compound Name3-amino-3-hydroxyimino-2-methyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)propanamide
PubChem CID76925740
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name3-amino-3-hydroxyimino-2-methyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)propanamide
SMILESCC(C(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O)C(N)=NO
InChIInChI=1S/C13H14N4O4/c1-6(10(14)16-21)11(18)15-7-3-4-8-9(5-7)13(20)17(2)12(8)19/h3-6,21H,1-2H3,(H2,14,16)(H,15,18)
InChIKeyKIXCXQKBNVKEFE-UHFFFAOYSA-N
XLogP0.23
TPSA125.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-hydroxyimino-2-methyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)propanamide?
The IUPAC name of 3-amino-3-hydroxyimino-2-methyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)propanamide (CID 76925740) is 3-amino-3-hydroxyimino-2-methyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)propanamide.
What is the SMILES notation for 3-amino-3-hydroxyimino-2-methyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)propanamide?
The canonical SMILES for 3-amino-3-hydroxyimino-2-methyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)propanamide is CC(C(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O)C(N)=NO.
What is the InChIKey of 3-amino-3-hydroxyimino-2-methyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)propanamide?
The InChIKey is KIXCXQKBNVKEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-6(10(14)16-21)11(18)15-7-3-4-8-9(5-7)13(20)17(2)12(8)19/h3-6,21H,1-2H3,(H2,14,16)(H,15,18).
What are the key properties of 3-amino-3-hydroxyimino-2-methyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)propanamide?
3-amino-3-hydroxyimino-2-methyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)propanamide has a molecular weight of 290.28 g/mol, XLogP of 0.23, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-hydroxyimino-2-methyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)propanamide is sourced from PubChem (CID 76925740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).