4-ethoxy-4-oxobutanoic acid;3-iminoisoindol-1-amine

C14H17N3O4 — CID 70196856

IUPAC4-ethoxy-4-oxobutanoic acid;3-iminoisoindol-1-amine
SMILESCCOC(=O)CCC(=O)O.[H]/N=C1\N=C(N)c2ccccc21
InChIInChI=1S/C8H7N3.C6H10O4/c9-7-5-3-1-2-4-6(5)8(10)11-7;1-2-10-6(9)4-3-5(7)8/h1-4H,(H3,9,10,11);2-4H2,1H3,(H,7,8)
InChIKeyABPHACGZDRLRJQ-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.15
Rot. Bonds4

About 4-ethoxy-4-oxobutanoic acid;3-iminoisoindol-1-amine

4-ethoxy-4-oxobutanoic acid;3-iminoisoindol-1-amine (PubChem CID 70196856) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 4-ethoxy-4-oxobutanoic acid;3-iminoisoindol-1-amine.

Molecular Properties

Compound Name4-ethoxy-4-oxobutanoic acid;3-iminoisoindol-1-amine
PubChem CID70196856
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name4-ethoxy-4-oxobutanoic acid;3-iminoisoindol-1-amine
SMILESCCOC(=O)CCC(=O)O.[H]/N=C1\N=C(N)c2ccccc21
InChIInChI=1S/C8H7N3.C6H10O4/c9-7-5-3-1-2-4-6(5)8(10)11-7;1-2-10-6(9)4-3-5(7)8/h1-4H,(H3,9,10,11);2-4H2,1H3,(H,7,8)
InChIKeyABPHACGZDRLRJQ-UHFFFAOYSA-N
XLogP1.15
TPSA125.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-4-oxobutanoic acid;3-iminoisoindol-1-amine?
The IUPAC name of 4-ethoxy-4-oxobutanoic acid;3-iminoisoindol-1-amine (CID 70196856) is 4-ethoxy-4-oxobutanoic acid;3-iminoisoindol-1-amine.
What is the SMILES notation for 4-ethoxy-4-oxobutanoic acid;3-iminoisoindol-1-amine?
The canonical SMILES for 4-ethoxy-4-oxobutanoic acid;3-iminoisoindol-1-amine is CCOC(=O)CCC(=O)O.[H]/N=C1\N=C(N)c2ccccc21.
What is the InChIKey of 4-ethoxy-4-oxobutanoic acid;3-iminoisoindol-1-amine?
The InChIKey is ABPHACGZDRLRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3.C6H10O4/c9-7-5-3-1-2-4-6(5)8(10)11-7;1-2-10-6(9)4-3-5(7)8/h1-4H,(H3,9,10,11);2-4H2,1H3,(H,7,8).
What are the key properties of 4-ethoxy-4-oxobutanoic acid;3-iminoisoindol-1-amine?
4-ethoxy-4-oxobutanoic acid;3-iminoisoindol-1-amine has a molecular weight of 291.31 g/mol, XLogP of 1.15, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-4-oxobutanoic acid;3-iminoisoindol-1-amine is sourced from PubChem (CID 70196856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).