2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-methylbenzaldehyde

C15H19NO2 — CID 114054257

IUPAC2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-methylbenzaldehyde
SMILESCc1ccc(N2CC3CCC(O)C3C2)c(C=O)c1
InChIInChI=1S/C15H19NO2/c1-10-2-4-14(12(6-10)9-17)16-7-11-3-5-15(18)13(11)8-16/h2,4,6,9,11,13,15,18H,3,5,7-8H2,1H3
InChIKeyWGQHYGXPWBOBGY-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.01
Rot. Bonds2

About 2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-methylbenzaldehyde

2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-methylbenzaldehyde (PubChem CID 114054257) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-methylbenzaldehyde.

Molecular Properties

Compound Name2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-methylbenzaldehyde
PubChem CID114054257
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-methylbenzaldehyde
SMILESCc1ccc(N2CC3CCC(O)C3C2)c(C=O)c1
InChIInChI=1S/C15H19NO2/c1-10-2-4-14(12(6-10)9-17)16-7-11-3-5-15(18)13(11)8-16/h2,4,6,9,11,13,15,18H,3,5,7-8H2,1H3
InChIKeyWGQHYGXPWBOBGY-UHFFFAOYSA-N
XLogP2.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2-hydroxyethyl)piperidin-1-yl]-5-methylbenzaldehyde
CID 114054274
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-methylaniline
CID 115558866
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluorobenzaldehyde
CID 115560388
2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-5-methylbenzaldehyde
CID 114054264
2-bromo-3-fluoro-4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide
CID 107535349
2-[5-chloro-2-[(cyclopropylamino)methyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol
CID 114853355
2-(7-aminoquinolin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol
CID 103001686
2,5-dimethylbenzaldehyde;ethane
CID 142106726
2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methylbenzamide
CID 62307641
2-[3-(aminomethyl)-4-methyl-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol
CID 113399126
1-[2-(aminomethyl)-4-methylphenyl]pyrrolidine-3,4-diol
CID 107926386
4-chloro-2-(3-hydroxyazetidin-1-yl)benzaldehyde
CID 130906304

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-methylbenzaldehyde?
The IUPAC name of 2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-methylbenzaldehyde (CID 114054257) is 2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-methylbenzaldehyde.
What is the SMILES notation for 2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-methylbenzaldehyde?
The canonical SMILES for 2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-methylbenzaldehyde is Cc1ccc(N2CC3CCC(O)C3C2)c(C=O)c1.
What is the InChIKey of 2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-methylbenzaldehyde?
The InChIKey is WGQHYGXPWBOBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-10-2-4-14(12(6-10)9-17)16-7-11-3-5-15(18)13(11)8-16/h2,4,6,9,11,13,15,18H,3,5,7-8H2,1H3.
What are the key properties of 2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-methylbenzaldehyde?
2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-methylbenzaldehyde has a molecular weight of 245.32 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-methylbenzaldehyde is sourced from PubChem (CID 114054257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).