2H-[1]benzoxepino[4,5-c]pyrrole-1,3-diol

C12H9NO3 — CID 54061447

IUPAC2H-[1]benzoxepino[4,5-c]pyrrole-1,3-diol
SMILESOc1[nH]c(O)c2c1C=COc1ccccc1-2
InChIInChI=1S/C12H9NO3/c14-11-8-5-6-16-9-4-2-1-3-7(9)10(8)12(15)13-11/h1-6,13-15H
InChIKeyLZZWCHZQPZUAOJ-UHFFFAOYSA-N
MW215.21 g/mol
LogP2.46
Rot. Bonds

About 2H-[1]benzoxepino[4,5-c]pyrrole-1,3-diol

2H-[1]benzoxepino[4,5-c]pyrrole-1,3-diol (PubChem CID 54061447) has the molecular formula C12H9NO3 and a molecular weight of 215.21 g/mol. Its IUPAC name is 2H-[1]benzoxepino[4,5-c]pyrrole-1,3-diol.

Molecular Properties

Compound Name2H-[1]benzoxepino[4,5-c]pyrrole-1,3-diol
PubChem CID54061447
Molecular FormulaC12H9NO3
Molecular Weight215.21 g/mol
Exact Mass215.06
IUPAC Name2H-[1]benzoxepino[4,5-c]pyrrole-1,3-diol
SMILESOc1[nH]c(O)c2c1C=COc1ccccc1-2
InChIInChI=1S/C12H9NO3/c14-11-8-5-6-16-9-4-2-1-3-7(9)10(8)12(15)13-11/h1-6,13-15H
InChIKeyLZZWCHZQPZUAOJ-UHFFFAOYSA-N
XLogP2.46
TPSA65.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylprop-1-enyl)-1H-pyrrole-2,5-diol
CID 91024296
3-(4-hydroxyphenyl)-4-(2-methylprop-1-enyl)-1H-pyrrole-2,5-diol
CID 91041182
3-(2-methylpropyl)-4-(4-pent-2-en-3-yloxyphenyl)-1H-pyrrole-2,5-diol
CID 91441994
3-(4-propan-2-yloxyphenyl)-1H-pyrrole-2,5-diol
CID 91367594
5-methoxy-4-phenyl-1H-pyrrol-2-ol
CID 20512181
7-methoxy-4,5-dihydro-2H-benzo[e]isoindole-1,3-diol
CID 54106372
6,7-dimethoxy-4,5-dihydro-2H-benzo[e]isoindole-1,3-diol
CID 54126382
2,4-Dihydrochromeno[3,4-c]pyrrole-1,3-diol
CID 54274363
6-methoxy-4,5-dihydro-2H-benzo[e]isoindole-1,3-diol
CID 54275814
4-(2-hydroxyphenyl)-4,5-dihydro-2H-isoindole-1,3-diol
CID 54423769
2-(2-Hydroxyethyl)-4,5-dihydro-[1]benzoxepino[4,5-c]pyrrole-1,3-diol
CID 54441142
3-(2-methoxyphenyl)-4-phenylsulfanyl-1H-pyrrole-2,5-diol
CID 54475837

Frequently Asked Questions

What is the IUPAC name of 2H-[1]benzoxepino[4,5-c]pyrrole-1,3-diol?
The IUPAC name of 2H-[1]benzoxepino[4,5-c]pyrrole-1,3-diol (CID 54061447) is 2H-[1]benzoxepino[4,5-c]pyrrole-1,3-diol.
What is the SMILES notation for 2H-[1]benzoxepino[4,5-c]pyrrole-1,3-diol?
The canonical SMILES for 2H-[1]benzoxepino[4,5-c]pyrrole-1,3-diol is Oc1[nH]c(O)c2c1C=COc1ccccc1-2.
What is the InChIKey of 2H-[1]benzoxepino[4,5-c]pyrrole-1,3-diol?
The InChIKey is LZZWCHZQPZUAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3/c14-11-8-5-6-16-9-4-2-1-3-7(9)10(8)12(15)13-11/h1-6,13-15H.
What are the key properties of 2H-[1]benzoxepino[4,5-c]pyrrole-1,3-diol?
2H-[1]benzoxepino[4,5-c]pyrrole-1,3-diol has a molecular weight of 215.21 g/mol, XLogP of 2.46, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-[1]benzoxepino[4,5-c]pyrrole-1,3-diol is sourced from PubChem (CID 54061447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).