2-[(3-hydroxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol

C16H19NO2 — CID 83208241

IUPAC2-[(3-hydroxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol
SMILESOc1cccc(Cn2cc3c(c2)C(O)CCCC3)c1
InChIInChI=1S/C16H19NO2/c18-14-6-3-4-12(8-14)9-17-10-13-5-1-2-7-16(19)15(13)11-17/h3-4,6,8,10-11,16,18-19H,1-2,5,7,9H2
InChIKeyXYPVYPDFRSUJTM-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.00
Rot. Bonds2

About 2-[(3-hydroxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol

2-[(3-hydroxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol (PubChem CID 83208241) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-[(3-hydroxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol.

Molecular Properties

Compound Name2-[(3-hydroxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol
PubChem CID83208241
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name2-[(3-hydroxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol
SMILESOc1cccc(Cn2cc3c(c2)C(O)CCCC3)c1
InChIInChI=1S/C16H19NO2/c18-14-6-3-4-12(8-14)9-17-10-13-5-1-2-7-16(19)15(13)11-17/h3-4,6,8,10-11,16,18-19H,1-2,5,7,9H2
InChIKeyXYPVYPDFRSUJTM-UHFFFAOYSA-N
XLogP3.00
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol?
The IUPAC name of 2-[(3-hydroxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol (CID 83208241) is 2-[(3-hydroxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol.
What is the SMILES notation for 2-[(3-hydroxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol?
The canonical SMILES for 2-[(3-hydroxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol is Oc1cccc(Cn2cc3c(c2)C(O)CCCC3)c1.
What is the InChIKey of 2-[(3-hydroxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol?
The InChIKey is XYPVYPDFRSUJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c18-14-6-3-4-12(8-14)9-17-10-13-5-1-2-7-16(19)15(13)11-17/h3-4,6,8,10-11,16,18-19H,1-2,5,7,9H2.
What are the key properties of 2-[(3-hydroxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol?
2-[(3-hydroxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol has a molecular weight of 257.33 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol is sourced from PubChem (CID 83208241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).