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

C9H14N2O5 — CID 141050076

IUPAC1-(2,3-diamino-4-hydroxyphenyl)-2,3-dihydroxypropan-1-one;hydrate
SMILESNc1c(O)ccc(C(=O)C(O)CO)c1N.O
InChIInChI=1S/C9H12N2O4.H2O/c10-7-4(9(15)6(14)3-12)1-2-5(13)8(7)11;/h1-2,6,12-14H,3,10-11H2;1H2
InChIKeyHPKDUFCVTPOMFQ-UHFFFAOYSA-N
MW230.22 g/mol
LogP-1.73
Rot. Bonds3

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

1-(2,3-diamino-4-hydroxyphenyl)-2,3-dihydroxypropan-1-one;hydrate (PubChem CID 141050076) has the molecular formula C9H14N2O5 and a molecular weight of 230.22 g/mol. Its IUPAC name is 1-(2,3-diamino-4-hydroxyphenyl)-2,3-dihydroxypropan-1-one;hydrate.

Molecular Properties

Compound Name1-(2,3-diamino-4-hydroxyphenyl)-2,3-dihydroxypropan-1-one;hydrate
PubChem CID141050076
Molecular FormulaC9H14N2O5
Molecular Weight230.22 g/mol
Exact Mass230.09
IUPAC Name1-(2,3-diamino-4-hydroxyphenyl)-2,3-dihydroxypropan-1-one;hydrate
SMILESNc1c(O)ccc(C(=O)C(O)CO)c1N.O
InChIInChI=1S/C9H12N2O4.H2O/c10-7-4(9(15)6(14)3-12)1-2-5(13)8(7)11;/h1-2,6,12-14H,3,10-11H2;1H2
InChIKeyHPKDUFCVTPOMFQ-UHFFFAOYSA-N
XLogP-1.73
TPSA161.30 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-1.73
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
CID 141050077
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-chloro-4-hydroxyphenyl)ethanone
CID 154212695
1-(3-amino-2-bromo-4-hydroxyphenyl)ethanone
CID 171016977

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-diamino-4-hydroxyphenyl)-2,3-dihydroxypropan-1-one;hydrate?
The IUPAC name of 1-(2,3-diamino-4-hydroxyphenyl)-2,3-dihydroxypropan-1-one;hydrate (CID 141050076) is 1-(2,3-diamino-4-hydroxyphenyl)-2,3-dihydroxypropan-1-one;hydrate.
What is the SMILES notation for 1-(2,3-diamino-4-hydroxyphenyl)-2,3-dihydroxypropan-1-one;hydrate?
The canonical SMILES for 1-(2,3-diamino-4-hydroxyphenyl)-2,3-dihydroxypropan-1-one;hydrate is Nc1c(O)ccc(C(=O)C(O)CO)c1N.O.
What is the InChIKey of 1-(2,3-diamino-4-hydroxyphenyl)-2,3-dihydroxypropan-1-one;hydrate?
The InChIKey is HPKDUFCVTPOMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4.H2O/c10-7-4(9(15)6(14)3-12)1-2-5(13)8(7)11;/h1-2,6,12-14H,3,10-11H2;1H2.
What are the key properties of 1-(2,3-diamino-4-hydroxyphenyl)-2,3-dihydroxypropan-1-one;hydrate?
1-(2,3-diamino-4-hydroxyphenyl)-2,3-dihydroxypropan-1-one;hydrate has a molecular weight of 230.22 g/mol, XLogP of -1.73, 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;hydrate is sourced from PubChem (CID 141050076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).