5-(dihydroxymethylidene)-2-[1-(2-hydroxypropylamino)propylidene]cyclohexa-3,6-diene-1,3-diol

C13H19NO5 — CID 57184103

IUPAC5-(dihydroxymethylidene)-2-[1-(2-hydroxypropylamino)propylidene]cyclohexa-3,6-diene-1,3-diol
SMILESCCC(NCC(C)O)=c1c(O)cc(=C(O)O)cc1O
InChIInChI=1S/C13H19NO5/c1-3-9(14-6-7(2)15)12-10(16)4-8(13(18)19)5-11(12)17/h4-5,7,14-19H,3,6H2,1-2H3
InChIKeyHTAQHJCOYLZLOV-UHFFFAOYSA-N
MW269.30 g/mol
LogP-0.23
Rot. Bonds4

About 5-(dihydroxymethylidene)-2-[1-(2-hydroxypropylamino)propylidene]cyclohexa-3,6-diene-1,3-diol

5-(dihydroxymethylidene)-2-[1-(2-hydroxypropylamino)propylidene]cyclohexa-3,6-diene-1,3-diol (PubChem CID 57184103) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 5-(dihydroxymethylidene)-2-[1-(2-hydroxypropylamino)propylidene]cyclohexa-3,6-diene-1,3-diol.

Molecular Properties

Compound Name5-(dihydroxymethylidene)-2-[1-(2-hydroxypropylamino)propylidene]cyclohexa-3,6-diene-1,3-diol
PubChem CID57184103
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name5-(dihydroxymethylidene)-2-[1-(2-hydroxypropylamino)propylidene]cyclohexa-3,6-diene-1,3-diol
SMILESCCC(NCC(C)O)=c1c(O)cc(=C(O)O)cc1O
InChIInChI=1S/C13H19NO5/c1-3-9(14-6-7(2)15)12-10(16)4-8(13(18)19)5-11(12)17/h4-5,7,14-19H,3,6H2,1-2H3
InChIKeyHTAQHJCOYLZLOV-UHFFFAOYSA-N
XLogP-0.23
TPSA113.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(dihydroxymethylidene)-2-[1-(2-hydroxypropylamino)propylidene]cyclohexa-3,6-diene-1,3-diol?
The IUPAC name of 5-(dihydroxymethylidene)-2-[1-(2-hydroxypropylamino)propylidene]cyclohexa-3,6-diene-1,3-diol (CID 57184103) is 5-(dihydroxymethylidene)-2-[1-(2-hydroxypropylamino)propylidene]cyclohexa-3,6-diene-1,3-diol.
What is the SMILES notation for 5-(dihydroxymethylidene)-2-[1-(2-hydroxypropylamino)propylidene]cyclohexa-3,6-diene-1,3-diol?
The canonical SMILES for 5-(dihydroxymethylidene)-2-[1-(2-hydroxypropylamino)propylidene]cyclohexa-3,6-diene-1,3-diol is CCC(NCC(C)O)=c1c(O)cc(=C(O)O)cc1O.
What is the InChIKey of 5-(dihydroxymethylidene)-2-[1-(2-hydroxypropylamino)propylidene]cyclohexa-3,6-diene-1,3-diol?
The InChIKey is HTAQHJCOYLZLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-3-9(14-6-7(2)15)12-10(16)4-8(13(18)19)5-11(12)17/h4-5,7,14-19H,3,6H2,1-2H3.
What are the key properties of 5-(dihydroxymethylidene)-2-[1-(2-hydroxypropylamino)propylidene]cyclohexa-3,6-diene-1,3-diol?
5-(dihydroxymethylidene)-2-[1-(2-hydroxypropylamino)propylidene]cyclohexa-3,6-diene-1,3-diol has a molecular weight of 269.30 g/mol, XLogP of -0.23, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dihydroxymethylidene)-2-[1-(2-hydroxypropylamino)propylidene]cyclohexa-3,6-diene-1,3-diol is sourced from PubChem (CID 57184103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).