2-(2-hydroxyethyl)-4,5-dihydro-[1]benzoxepino[4,5-c]pyrrole-1,3-diol

C14H15NO4 — CID 54441142

IUPAC2-(2-hydroxyethyl)-4,5-dihydro-[1]benzoxepino[4,5-c]pyrrole-1,3-diol
SMILESOCCn1c(O)c2c(c1O)-c1ccccc1OCC2
InChIInChI=1S/C14H15NO4/c16-7-6-15-13(17)10-5-8-19-11-4-2-1-3-9(11)12(10)14(15)18/h1-4,16-18H,5-8H2
InChIKeyWOEILNFFSQGCNV-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.49
Rot. Bonds2

About 2-(2-hydroxyethyl)-4,5-dihydro-[1]benzoxepino[4,5-c]pyrrole-1,3-diol

2-(2-hydroxyethyl)-4,5-dihydro-[1]benzoxepino[4,5-c]pyrrole-1,3-diol (PubChem CID 54441142) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-4,5-dihydro-[1]benzoxepino[4,5-c]pyrrole-1,3-diol.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-4,5-dihydro-[1]benzoxepino[4,5-c]pyrrole-1,3-diol
PubChem CID54441142
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name2-(2-hydroxyethyl)-4,5-dihydro-[1]benzoxepino[4,5-c]pyrrole-1,3-diol
SMILESOCCn1c(O)c2c(c1O)-c1ccccc1OCC2
InChIInChI=1S/C14H15NO4/c16-7-6-15-13(17)10-5-8-19-11-4-2-1-3-9(11)12(10)14(15)18/h1-4,16-18H,5-8H2
InChIKeyWOEILNFFSQGCNV-UHFFFAOYSA-N
XLogP1.49
TPSA74.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(Hydroxymethyl)-3-(4-propan-2-yloxyphenyl)pyrrole-2,5-diol
CID 123639514
6-Methoxy-2-methyl-4,5-dihydrobenzo[e]isoindole-1,3-diol
CID 53774594
2H-[1]benzoxepino[4,5-c]pyrrole-1,3-diol
CID 54061447
2-(2-hydroxyethyl)-4-methyl-4H-chromeno[3,4-c]pyrrole-1,3-diol
CID 54339278
2-Ethyl-6-methoxy-9-(2-phenylethoxy)-4,5-dihydrobenzo[e]isoindole-1,3-diol
CID 57233043
2-Ethyl-6-methoxy-9-(3-phenylpropoxy)-4,5-dihydrobenzo[e]isoindole-1,3-diol
CID 57282268
2-(13-Oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-4-yl)ethanol
CID 68827913
4-Benzyl-9-oxa-4-azatricyclo[8.5.0.02,6]pentadeca-2,5-diene-3,5-diol
CID 123469538
2-Benzyl-4,5,7,8-tetrahydrooxepino[4,5-c]pyrrole-1,3-diol
CID 123928186
2-(2-phenoxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol
CID 83208561
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol
CID 83210212

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-4,5-dihydro-[1]benzoxepino[4,5-c]pyrrole-1,3-diol?
The IUPAC name of 2-(2-hydroxyethyl)-4,5-dihydro-[1]benzoxepino[4,5-c]pyrrole-1,3-diol (CID 54441142) is 2-(2-hydroxyethyl)-4,5-dihydro-[1]benzoxepino[4,5-c]pyrrole-1,3-diol.
What is the SMILES notation for 2-(2-hydroxyethyl)-4,5-dihydro-[1]benzoxepino[4,5-c]pyrrole-1,3-diol?
The canonical SMILES for 2-(2-hydroxyethyl)-4,5-dihydro-[1]benzoxepino[4,5-c]pyrrole-1,3-diol is OCCn1c(O)c2c(c1O)-c1ccccc1OCC2.
What is the InChIKey of 2-(2-hydroxyethyl)-4,5-dihydro-[1]benzoxepino[4,5-c]pyrrole-1,3-diol?
The InChIKey is WOEILNFFSQGCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c16-7-6-15-13(17)10-5-8-19-11-4-2-1-3-9(11)12(10)14(15)18/h1-4,16-18H,5-8H2.
What are the key properties of 2-(2-hydroxyethyl)-4,5-dihydro-[1]benzoxepino[4,5-c]pyrrole-1,3-diol?
2-(2-hydroxyethyl)-4,5-dihydro-[1]benzoxepino[4,5-c]pyrrole-1,3-diol has a molecular weight of 261.28 g/mol, XLogP of 1.49, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-4,5-dihydro-[1]benzoxepino[4,5-c]pyrrole-1,3-diol is sourced from PubChem (CID 54441142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).