2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol

C13H17N3O2 — CID 83208166

IUPAC2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol
SMILESCc1nonc1Cn1cc2c(c1)C(O)CCCC2
InChIInChI=1S/C13H17N3O2/c1-9-12(15-18-14-9)8-16-6-10-4-2-3-5-13(17)11(10)7-16/h6-7,13,17H,2-5,8H2,1H3
InChIKeyIRWAOEINNJWMHH-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.99
Rot. Bonds2

About 2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol

2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol (PubChem CID 83208166) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol.

Molecular Properties

Compound Name2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol
PubChem CID83208166
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol
SMILESCc1nonc1Cn1cc2c(c1)C(O)CCCC2
InChIInChI=1S/C13H17N3O2/c1-9-12(15-18-14-9)8-16-6-10-4-2-3-5-13(17)11(10)7-16/h6-7,13,17H,2-5,8H2,1H3
InChIKeyIRWAOEINNJWMHH-UHFFFAOYSA-N
XLogP1.99
TPSA64.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol?
The IUPAC name of 2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol (CID 83208166) is 2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol.
What is the SMILES notation for 2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol?
The canonical SMILES for 2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol is Cc1nonc1Cn1cc2c(c1)C(O)CCCC2.
What is the InChIKey of 2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol?
The InChIKey is IRWAOEINNJWMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9-12(15-18-14-9)8-16-6-10-4-2-3-5-13(17)11(10)7-16/h6-7,13,17H,2-5,8H2,1H3.
What are the key properties of 2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol?
2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol has a molecular weight of 247.30 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol is sourced from PubChem (CID 83208166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).