2-methyl-4-(3-methylideneazetidin-1-yl)benzaldehyde

C12H13NO — CID 164651237

IUPAC2-methyl-4-(3-methylideneazetidin-1-yl)benzaldehyde
SMILESC=C1CN(c2ccc(C=O)c(C)c2)C1
InChIInChI=1S/C12H13NO/c1-9-6-13(7-9)12-4-3-11(8-14)10(2)5-12/h3-5,8H,1,6-7H2,2H3
InChIKeyMGAJKCQSTKICJJ-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.18
Rot. Bonds2

About 2-methyl-4-(3-methylideneazetidin-1-yl)benzaldehyde

2-methyl-4-(3-methylideneazetidin-1-yl)benzaldehyde (PubChem CID 164651237) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-methyl-4-(3-methylideneazetidin-1-yl)benzaldehyde.

Molecular Properties

Compound Name2-methyl-4-(3-methylideneazetidin-1-yl)benzaldehyde
PubChem CID164651237
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name2-methyl-4-(3-methylideneazetidin-1-yl)benzaldehyde
SMILESC=C1CN(c2ccc(C=O)c(C)c2)C1
InChIInChI=1S/C12H13NO/c1-9-6-13(7-9)12-4-3-11(8-14)10(2)5-12/h3-5,8H,1,6-7H2,2H3
InChIKeyMGAJKCQSTKICJJ-UHFFFAOYSA-N
XLogP2.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-methylideneazetidin-1-yl)benzaldehyde?
The IUPAC name of 2-methyl-4-(3-methylideneazetidin-1-yl)benzaldehyde (CID 164651237) is 2-methyl-4-(3-methylideneazetidin-1-yl)benzaldehyde.
What is the SMILES notation for 2-methyl-4-(3-methylideneazetidin-1-yl)benzaldehyde?
The canonical SMILES for 2-methyl-4-(3-methylideneazetidin-1-yl)benzaldehyde is C=C1CN(c2ccc(C=O)c(C)c2)C1.
What is the InChIKey of 2-methyl-4-(3-methylideneazetidin-1-yl)benzaldehyde?
The InChIKey is MGAJKCQSTKICJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-9-6-13(7-9)12-4-3-11(8-14)10(2)5-12/h3-5,8H,1,6-7H2,2H3.
What are the key properties of 2-methyl-4-(3-methylideneazetidin-1-yl)benzaldehyde?
2-methyl-4-(3-methylideneazetidin-1-yl)benzaldehyde has a molecular weight of 187.24 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-methylideneazetidin-1-yl)benzaldehyde is sourced from PubChem (CID 164651237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).