2-methyl-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde

C14H17NO2 — CID 143797084

IUPAC2-methyl-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde
SMILESCc1ccc(CN2CC3CC2CO3)cc1C=O
InChIInChI=1S/C14H17NO2/c1-10-2-3-11(4-12(10)8-16)6-15-7-14-5-13(15)9-17-14/h2-4,8,13-14H,5-7,9H2,1H3
InChIKeyWXMTYFYEMKTODL-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.78
Rot. Bonds3

About 2-methyl-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde

2-methyl-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde (PubChem CID 143797084) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-methyl-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde.

Molecular Properties

Compound Name2-methyl-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde
PubChem CID143797084
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name2-methyl-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde
SMILESCc1ccc(CN2CC3CC2CO3)cc1C=O
InChIInChI=1S/C14H17NO2/c1-10-2-3-11(4-12(10)8-16)6-15-7-14-5-13(15)9-17-14/h2-4,8,13-14H,5-7,9H2,1H3
InChIKeyWXMTYFYEMKTODL-UHFFFAOYSA-N
XLogP1.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde?
The IUPAC name of 2-methyl-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde (CID 143797084) is 2-methyl-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde.
What is the SMILES notation for 2-methyl-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde?
The canonical SMILES for 2-methyl-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde is Cc1ccc(CN2CC3CC2CO3)cc1C=O.
What is the InChIKey of 2-methyl-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde?
The InChIKey is WXMTYFYEMKTODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-10-2-3-11(4-12(10)8-16)6-15-7-14-5-13(15)9-17-14/h2-4,8,13-14H,5-7,9H2,1H3.
What are the key properties of 2-methyl-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde?
2-methyl-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde has a molecular weight of 231.30 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde is sourced from PubChem (CID 143797084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).