3,4-dihydroxy-4-(1-oxo-2,3-dihydroisoindol-5-yl)butanamide

C12H14N2O4 — CID 171899410

IUPAC3,4-dihydroxy-4-(1-oxo-2,3-dihydroisoindol-5-yl)butanamide
SMILESNC(=O)CC(O)C(O)c1ccc2c(c1)CNC2=O
InChIInChI=1S/C12H14N2O4/c13-10(16)4-9(15)11(17)6-1-2-8-7(3-6)5-14-12(8)18/h1-3,9,11,15,17H,4-5H2,(H2,13,16)(H,14,18)
InChIKeyTUJWFRMSWXPHDC-UHFFFAOYSA-N
MW250.25 g/mol
LogP-0.80
Rot. Bonds4

About 3,4-dihydroxy-4-(1-oxo-2,3-dihydroisoindol-5-yl)butanamide

3,4-dihydroxy-4-(1-oxo-2,3-dihydroisoindol-5-yl)butanamide (PubChem CID 171899410) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(1-oxo-2,3-dihydroisoindol-5-yl)butanamide.

Molecular Properties

Compound Name3,4-dihydroxy-4-(1-oxo-2,3-dihydroisoindol-5-yl)butanamide
PubChem CID171899410
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name3,4-dihydroxy-4-(1-oxo-2,3-dihydroisoindol-5-yl)butanamide
SMILESNC(=O)CC(O)C(O)c1ccc2c(c1)CNC2=O
InChIInChI=1S/C12H14N2O4/c13-10(16)4-9(15)11(17)6-1-2-8-7(3-6)5-14-12(8)18/h1-3,9,11,15,17H,4-5H2,(H2,13,16)(H,14,18)
InChIKeyTUJWFRMSWXPHDC-UHFFFAOYSA-N
XLogP-0.80
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-(1-oxo-2,3-dihydroisoindol-5-yl)butanamide?
The IUPAC name of 3,4-dihydroxy-4-(1-oxo-2,3-dihydroisoindol-5-yl)butanamide (CID 171899410) is 3,4-dihydroxy-4-(1-oxo-2,3-dihydroisoindol-5-yl)butanamide.
What is the SMILES notation for 3,4-dihydroxy-4-(1-oxo-2,3-dihydroisoindol-5-yl)butanamide?
The canonical SMILES for 3,4-dihydroxy-4-(1-oxo-2,3-dihydroisoindol-5-yl)butanamide is NC(=O)CC(O)C(O)c1ccc2c(c1)CNC2=O.
What is the InChIKey of 3,4-dihydroxy-4-(1-oxo-2,3-dihydroisoindol-5-yl)butanamide?
The InChIKey is TUJWFRMSWXPHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c13-10(16)4-9(15)11(17)6-1-2-8-7(3-6)5-14-12(8)18/h1-3,9,11,15,17H,4-5H2,(H2,13,16)(H,14,18).
What are the key properties of 3,4-dihydroxy-4-(1-oxo-2,3-dihydroisoindol-5-yl)butanamide?
3,4-dihydroxy-4-(1-oxo-2,3-dihydroisoindol-5-yl)butanamide has a molecular weight of 250.25 g/mol, XLogP of -0.80, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-(1-oxo-2,3-dihydroisoindol-5-yl)butanamide is sourced from PubChem (CID 171899410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).