1-(2,6-diaminophenyl)-2,3-dihydroxypropan-1-one;hydrate

C9H14N2O4 — CID 141095298

IUPAC1-(2,6-diaminophenyl)-2,3-dihydroxypropan-1-one;hydrate
SMILESNc1cccc(N)c1C(=O)C(O)CO.O
InChIInChI=1S/C9H12N2O3.H2O/c10-5-2-1-3-6(11)8(5)9(14)7(13)4-12;/h1-3,7,12-13H,4,10-11H2;1H2
InChIKeyFQINYLPLPJHGIZ-UHFFFAOYSA-N
MW214.22 g/mol
LogP-1.44
Rot. Bonds3

About 1-(2,6-diaminophenyl)-2,3-dihydroxypropan-1-one;hydrate

1-(2,6-diaminophenyl)-2,3-dihydroxypropan-1-one;hydrate (PubChem CID 141095298) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is 1-(2,6-diaminophenyl)-2,3-dihydroxypropan-1-one;hydrate.

Molecular Properties

Compound Name1-(2,6-diaminophenyl)-2,3-dihydroxypropan-1-one;hydrate
PubChem CID141095298
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name1-(2,6-diaminophenyl)-2,3-dihydroxypropan-1-one;hydrate
SMILESNc1cccc(N)c1C(=O)C(O)CO.O
InChIInChI=1S/C9H12N2O3.H2O/c10-5-2-1-3-6(11)8(5)9(14)7(13)4-12;/h1-3,7,12-13H,4,10-11H2;1H2
InChIKeyFQINYLPLPJHGIZ-UHFFFAOYSA-N
XLogP-1.44
TPSA141.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-1.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diaminophenyl)-2,3-dihydroxypropan-1-one;hydrate?
The IUPAC name of 1-(2,6-diaminophenyl)-2,3-dihydroxypropan-1-one;hydrate (CID 141095298) is 1-(2,6-diaminophenyl)-2,3-dihydroxypropan-1-one;hydrate.
What is the SMILES notation for 1-(2,6-diaminophenyl)-2,3-dihydroxypropan-1-one;hydrate?
The canonical SMILES for 1-(2,6-diaminophenyl)-2,3-dihydroxypropan-1-one;hydrate is Nc1cccc(N)c1C(=O)C(O)CO.O.
What is the InChIKey of 1-(2,6-diaminophenyl)-2,3-dihydroxypropan-1-one;hydrate?
The InChIKey is FQINYLPLPJHGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3.H2O/c10-5-2-1-3-6(11)8(5)9(14)7(13)4-12;/h1-3,7,12-13H,4,10-11H2;1H2.
What are the key properties of 1-(2,6-diaminophenyl)-2,3-dihydroxypropan-1-one;hydrate?
1-(2,6-diaminophenyl)-2,3-dihydroxypropan-1-one;hydrate has a molecular weight of 214.22 g/mol, XLogP of -1.44, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diaminophenyl)-2,3-dihydroxypropan-1-one;hydrate is sourced from PubChem (CID 141095298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).