1-(2,3-diamino-4-hydroxyphenyl)-2,3-dihydroxypropan-1-one

C9H12N2O4 — CID 141050077

IUPAC1-(2,3-diamino-4-hydroxyphenyl)-2,3-dihydroxypropan-1-one
SMILESNc1c(O)ccc(C(=O)C(O)CO)c1N
InChIInChI=1S/C9H12N2O4/c10-7-4(9(15)6(14)3-12)1-2-5(13)8(7)11/h1-2,6,12-14H,3,10-11H2
InChIKeyHPMSPBRRUJMBMX-UHFFFAOYSA-N
MW212.20 g/mol
LogP-0.91
Rot. Bonds3

About 1-(2,3-diamino-4-hydroxyphenyl)-2,3-dihydroxypropan-1-one

1-(2,3-diamino-4-hydroxyphenyl)-2,3-dihydroxypropan-1-one (PubChem CID 141050077) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 1-(2,3-diamino-4-hydroxyphenyl)-2,3-dihydroxypropan-1-one.

Molecular Properties

Compound Name1-(2,3-diamino-4-hydroxyphenyl)-2,3-dihydroxypropan-1-one
PubChem CID141050077
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name1-(2,3-diamino-4-hydroxyphenyl)-2,3-dihydroxypropan-1-one
SMILESNc1c(O)ccc(C(=O)C(O)CO)c1N
InChIInChI=1S/C9H12N2O4/c10-7-4(9(15)6(14)3-12)1-2-5(13)8(7)11/h1-2,6,12-14H,3,10-11H2
InChIKeyHPMSPBRRUJMBMX-UHFFFAOYSA-N
XLogP-0.91
TPSA129.80 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-diamino-4-hydroxyphenyl)-2,3-dihydroxypropan-1-one;hydrate
CID 141050076
2,3-dihydroxy-1-(2-hydroxyphenyl)propan-1-one;hydrate
CID 140998893
4-amino-2-(2,3-dihydroxypropanoyl)benzoic acid
CID 22446557
2,3-diamino-4-hydroxybenzamide
CID 70024037
1-(2,6-diaminophenyl)-2,3-dihydroxypropan-1-one;hydrate
CID 141095298
3-amino-2-bromo-4-hydroxybenzoic acid
CID 84695246
2,3-dihydroxy-1-(2-hydroxy-3-methoxyphenyl)propan-1-one
CID 141355227
3-amino-2-fluoro-4-hydroxybenzoic acid
CID 84653967
ethyl 3-amino-4-hydroxy-2-methylbenzoate
CID 131486340
2,3-diaminobenzene-1,4-dicarboxamide
CID 142757766
1-(3-amino-2-bromo-4-hydroxyphenyl)ethanone
CID 171016977
1-(3-amino-2-chloro-4-hydroxyphenyl)ethanone
CID 154212695

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-diamino-4-hydroxyphenyl)-2,3-dihydroxypropan-1-one?
The IUPAC name of 1-(2,3-diamino-4-hydroxyphenyl)-2,3-dihydroxypropan-1-one (CID 141050077) is 1-(2,3-diamino-4-hydroxyphenyl)-2,3-dihydroxypropan-1-one.
What is the SMILES notation for 1-(2,3-diamino-4-hydroxyphenyl)-2,3-dihydroxypropan-1-one?
The canonical SMILES for 1-(2,3-diamino-4-hydroxyphenyl)-2,3-dihydroxypropan-1-one is Nc1c(O)ccc(C(=O)C(O)CO)c1N.
What is the InChIKey of 1-(2,3-diamino-4-hydroxyphenyl)-2,3-dihydroxypropan-1-one?
The InChIKey is HPMSPBRRUJMBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c10-7-4(9(15)6(14)3-12)1-2-5(13)8(7)11/h1-2,6,12-14H,3,10-11H2.
What are the key properties of 1-(2,3-diamino-4-hydroxyphenyl)-2,3-dihydroxypropan-1-one?
1-(2,3-diamino-4-hydroxyphenyl)-2,3-dihydroxypropan-1-one has a molecular weight of 212.20 g/mol, XLogP of -0.91, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-diamino-4-hydroxyphenyl)-2,3-dihydroxypropan-1-one is sourced from PubChem (CID 141050077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).