azane;1-(2,4-dihydroxyphenyl)-2-hydroxyethanone;2-hydroxypropane-1,2,3-tricarboxylic acid

C14H19NO11 — CID 90353711

IUPACazane;1-(2,4-dihydroxyphenyl)-2-hydroxyethanone;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESN.O=C(CO)c1ccc(O)cc1O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H8O4.C6H8O7.H3N/c9-4-8(12)6-2-1-5(10)3-7(6)11;7-3(8)1-6(13,5(11)12)2-4(9)10;/h1-3,9-11H,4H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H3
InChIKeyURMLGFABDKEDRT-UHFFFAOYSA-N
MW377.30 g/mol
LogP-0.81
Rot. Bonds7

About azane;1-(2,4-dihydroxyphenyl)-2-hydroxyethanone;2-hydroxypropane-1,2,3-tricarboxylic acid

azane;1-(2,4-dihydroxyphenyl)-2-hydroxyethanone;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 90353711) has the molecular formula C14H19NO11 and a molecular weight of 377.30 g/mol. Its IUPAC name is azane;1-(2,4-dihydroxyphenyl)-2-hydroxyethanone;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Nameazane;1-(2,4-dihydroxyphenyl)-2-hydroxyethanone;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID90353711
Molecular FormulaC14H19NO11
Molecular Weight377.30 g/mol
Exact Mass377.10
IUPAC Nameazane;1-(2,4-dihydroxyphenyl)-2-hydroxyethanone;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESN.O=C(CO)c1ccc(O)cc1O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H8O4.C6H8O7.H3N/c9-4-8(12)6-2-1-5(10)3-7(6)11;7-3(8)1-6(13,5(11)12)2-4(9)10;/h1-3,9-11H,4H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H3
InChIKeyURMLGFABDKEDRT-UHFFFAOYSA-N
XLogP-0.81
TPSA244.89 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.30
LogP ≤ 5-0.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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Related Compounds

1-(2,4-dihydroxyphenyl)-2-hydroxyethanone
CID 11715230
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CID 155433309
2,4-dihydroxybenzoic acid
CID 1491
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CID 173341886
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CID 163216326
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 172729585
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CID 90472972
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CID 10469750

Frequently Asked Questions

What is the IUPAC name of azane;1-(2,4-dihydroxyphenyl)-2-hydroxyethanone;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of azane;1-(2,4-dihydroxyphenyl)-2-hydroxyethanone;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 90353711) is azane;1-(2,4-dihydroxyphenyl)-2-hydroxyethanone;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for azane;1-(2,4-dihydroxyphenyl)-2-hydroxyethanone;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for azane;1-(2,4-dihydroxyphenyl)-2-hydroxyethanone;2-hydroxypropane-1,2,3-tricarboxylic acid is N.O=C(CO)c1ccc(O)cc1O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of azane;1-(2,4-dihydroxyphenyl)-2-hydroxyethanone;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is URMLGFABDKEDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4.C6H8O7.H3N/c9-4-8(12)6-2-1-5(10)3-7(6)11;7-3(8)1-6(13,5(11)12)2-4(9)10;/h1-3,9-11H,4H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H3.
What are the key properties of azane;1-(2,4-dihydroxyphenyl)-2-hydroxyethanone;2-hydroxypropane-1,2,3-tricarboxylic acid?
azane;1-(2,4-dihydroxyphenyl)-2-hydroxyethanone;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 377.30 g/mol, XLogP of -0.81, 7 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-(2,4-dihydroxyphenyl)-2-hydroxyethanone;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 90353711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).