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

C12H17NO5 — CID 57166834

IUPAC5-(dihydroxymethylidene)-2-[1-(2-hydroxyethylamino)propylidene]cyclohexa-3,6-diene-1,3-diol
SMILESCCC(NCCO)=c1c(O)cc(=C(O)O)cc1O
InChIInChI=1S/C12H17NO5/c1-2-8(13-3-4-14)11-9(15)5-7(12(17)18)6-10(11)16/h5-6,13-18H,2-4H2,1H3
InChIKeyCZNNMHFADQUQPX-UHFFFAOYSA-N
MW255.27 g/mol
LogP-0.62
Rot. Bonds4

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

5-(dihydroxymethylidene)-2-[1-(2-hydroxyethylamino)propylidene]cyclohexa-3,6-diene-1,3-diol (PubChem CID 57166834) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 5-(dihydroxymethylidene)-2-[1-(2-hydroxyethylamino)propylidene]cyclohexa-3,6-diene-1,3-diol.

Molecular Properties

Compound Name5-(dihydroxymethylidene)-2-[1-(2-hydroxyethylamino)propylidene]cyclohexa-3,6-diene-1,3-diol
PubChem CID57166834
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name5-(dihydroxymethylidene)-2-[1-(2-hydroxyethylamino)propylidene]cyclohexa-3,6-diene-1,3-diol
SMILESCCC(NCCO)=c1c(O)cc(=C(O)O)cc1O
InChIInChI=1S/C12H17NO5/c1-2-8(13-3-4-14)11-9(15)5-7(12(17)18)6-10(11)16/h5-6,13-18H,2-4H2,1H3
InChIKeyCZNNMHFADQUQPX-UHFFFAOYSA-N
XLogP-0.62
TPSA113.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

5-(Dihydroxymethylidene)-2-[1-(2-hydroxypropylamino)propylidene]cyclohexa-3,6-diene-1,3-diol
CID 57184103
5-[1-Hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-3,5-diene-1,3-diol
CID 71066905
5-(2-Hydroxyethylamino)-6-methylcyclohexa-1,5-dien-1-ol
CID 146625898
2-[2-(Tert-butylamino)-1-hydroxyethyl]cyclohexa-1,3-diene-1,3-diol
CID 175518333

Frequently Asked Questions

What is the IUPAC name of 5-(dihydroxymethylidene)-2-[1-(2-hydroxyethylamino)propylidene]cyclohexa-3,6-diene-1,3-diol?
The IUPAC name of 5-(dihydroxymethylidene)-2-[1-(2-hydroxyethylamino)propylidene]cyclohexa-3,6-diene-1,3-diol (CID 57166834) is 5-(dihydroxymethylidene)-2-[1-(2-hydroxyethylamino)propylidene]cyclohexa-3,6-diene-1,3-diol.
What is the SMILES notation for 5-(dihydroxymethylidene)-2-[1-(2-hydroxyethylamino)propylidene]cyclohexa-3,6-diene-1,3-diol?
The canonical SMILES for 5-(dihydroxymethylidene)-2-[1-(2-hydroxyethylamino)propylidene]cyclohexa-3,6-diene-1,3-diol is CCC(NCCO)=c1c(O)cc(=C(O)O)cc1O.
What is the InChIKey of 5-(dihydroxymethylidene)-2-[1-(2-hydroxyethylamino)propylidene]cyclohexa-3,6-diene-1,3-diol?
The InChIKey is CZNNMHFADQUQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-2-8(13-3-4-14)11-9(15)5-7(12(17)18)6-10(11)16/h5-6,13-18H,2-4H2,1H3.
What are the key properties of 5-(dihydroxymethylidene)-2-[1-(2-hydroxyethylamino)propylidene]cyclohexa-3,6-diene-1,3-diol?
5-(dihydroxymethylidene)-2-[1-(2-hydroxyethylamino)propylidene]cyclohexa-3,6-diene-1,3-diol has a molecular weight of 255.27 g/mol, XLogP of -0.62, 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-hydroxyethylamino)propylidene]cyclohexa-3,6-diene-1,3-diol is sourced from PubChem (CID 57166834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).