[4-(1,3-dioxoisoindol-2-yl)-1-hydroxybutyl]phosphonic acid

C12H14NO6P — CID 118915645

IUPAC[4-(1,3-dioxoisoindol-2-yl)-1-hydroxybutyl]phosphonic acid
SMILESO=C1c2ccccc2C(=O)N1CCCC(O)P(=O)(O)O
InChIInChI=1S/C12H14NO6P/c14-10(20(17,18)19)6-3-7-13-11(15)8-4-1-2-5-9(8)12(13)16/h1-2,4-5,10,14H,3,6-7H2,(H2,17,18,19)
InChIKeyBRYZFQQROCOOHF-UHFFFAOYSA-N
MW299.22 g/mol
LogP0.56
Rot. Bonds5

About [4-(1,3-dioxoisoindol-2-yl)-1-hydroxybutyl]phosphonic acid

[4-(1,3-dioxoisoindol-2-yl)-1-hydroxybutyl]phosphonic acid (PubChem CID 118915645) has the molecular formula C12H14NO6P and a molecular weight of 299.22 g/mol. Its IUPAC name is [4-(1,3-dioxoisoindol-2-yl)-1-hydroxybutyl]phosphonic acid.

Molecular Properties

Compound Name[4-(1,3-dioxoisoindol-2-yl)-1-hydroxybutyl]phosphonic acid
PubChem CID118915645
Molecular FormulaC12H14NO6P
Molecular Weight299.22 g/mol
Exact Mass299.06
IUPAC Name[4-(1,3-dioxoisoindol-2-yl)-1-hydroxybutyl]phosphonic acid
SMILESO=C1c2ccccc2C(=O)N1CCCC(O)P(=O)(O)O
InChIInChI=1S/C12H14NO6P/c14-10(20(17,18)19)6-3-7-13-11(15)8-4-1-2-5-9(8)12(13)16/h1-2,4-5,10,14H,3,6-7H2,(H2,17,18,19)
InChIKeyBRYZFQQROCOOHF-UHFFFAOYSA-N
XLogP0.56
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.22
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

12-(1,3-dioxoisoindol-2-yl)dodecylphosphonic acid
CID 67078811
(2S)-5-(1,3-dioxoisoindol-2-yl)-2-hydroxypentanoic acid
CID 22795885
2-[4-[ethoxy(iodomethoxy)phosphoryl]-4-hydroxybutyl]isoindole-1,3-dione
CID 90364643
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(4-hydroxy-6-phenylhexyl)isoindole-1,3-dione
CID 58386199
2-(4-dimethylphosphorylbutyl)isoindole-1,3-dione
CID 10084995
2-bromo-5-(1,3-dioxoisoindol-2-yl)pentanoyl chloride
CID 89149120
2-[(4R)-4-bromohexyl]isoindole-1,3-dione
CID 129405384
2-(4-hydroxybutyl)isoindole-1,3-dione;2-(3-hydroxypropyl)isoindole-1,3-dione
CID 21468228
2-azido-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
CID 139702305
CID 57427465
CID 57427465
3-(1,3-dioxoisoindol-2-yl)propan-1-olate
CID 140721734

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dioxoisoindol-2-yl)-1-hydroxybutyl]phosphonic acid?
The IUPAC name of [4-(1,3-dioxoisoindol-2-yl)-1-hydroxybutyl]phosphonic acid (CID 118915645) is [4-(1,3-dioxoisoindol-2-yl)-1-hydroxybutyl]phosphonic acid.
What is the SMILES notation for [4-(1,3-dioxoisoindol-2-yl)-1-hydroxybutyl]phosphonic acid?
The canonical SMILES for [4-(1,3-dioxoisoindol-2-yl)-1-hydroxybutyl]phosphonic acid is O=C1c2ccccc2C(=O)N1CCCC(O)P(=O)(O)O.
What is the InChIKey of [4-(1,3-dioxoisoindol-2-yl)-1-hydroxybutyl]phosphonic acid?
The InChIKey is BRYZFQQROCOOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14NO6P/c14-10(20(17,18)19)6-3-7-13-11(15)8-4-1-2-5-9(8)12(13)16/h1-2,4-5,10,14H,3,6-7H2,(H2,17,18,19).
What are the key properties of [4-(1,3-dioxoisoindol-2-yl)-1-hydroxybutyl]phosphonic acid?
[4-(1,3-dioxoisoindol-2-yl)-1-hydroxybutyl]phosphonic acid has a molecular weight of 299.22 g/mol, XLogP of 0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dioxoisoindol-2-yl)-1-hydroxybutyl]phosphonic acid is sourced from PubChem (CID 118915645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).