1-methyl-2-(2-phenylethynyl)cyclopropane-1-carbaldehyde

C13H12O — CID 130026200

IUPAC1-methyl-2-(2-phenylethynyl)cyclopropane-1-carbaldehyde
SMILESCC1(C=O)CC1C#Cc1ccccc1
InChIInChI=1S/C13H12O/c1-13(10-14)9-12(13)8-7-11-5-3-2-4-6-11/h2-6,10,12H,9H2,1H3
InChIKeyRNIOTPSVSHGWOK-UHFFFAOYSA-N
MW184.24 g/mol
LogP2.26
Rot. Bonds1

About 1-methyl-2-(2-phenylethynyl)cyclopropane-1-carbaldehyde

1-methyl-2-(2-phenylethynyl)cyclopropane-1-carbaldehyde (PubChem CID 130026200) has the molecular formula C13H12O and a molecular weight of 184.24 g/mol. Its IUPAC name is 1-methyl-2-(2-phenylethynyl)cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name1-methyl-2-(2-phenylethynyl)cyclopropane-1-carbaldehyde
PubChem CID130026200
Molecular FormulaC13H12O
Molecular Weight184.24 g/mol
Exact Mass184.09
IUPAC Name1-methyl-2-(2-phenylethynyl)cyclopropane-1-carbaldehyde
SMILESCC1(C=O)CC1C#Cc1ccccc1
InChIInChI=1S/C13H12O/c1-13(10-14)9-12(13)8-7-11-5-3-2-4-6-11/h2-6,10,12H,9H2,1H3
InChIKeyRNIOTPSVSHGWOK-UHFFFAOYSA-N
XLogP2.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(2-phenylethynyl)cyclopropane-1-carbaldehyde?
The IUPAC name of 1-methyl-2-(2-phenylethynyl)cyclopropane-1-carbaldehyde (CID 130026200) is 1-methyl-2-(2-phenylethynyl)cyclopropane-1-carbaldehyde.
What is the SMILES notation for 1-methyl-2-(2-phenylethynyl)cyclopropane-1-carbaldehyde?
The canonical SMILES for 1-methyl-2-(2-phenylethynyl)cyclopropane-1-carbaldehyde is CC1(C=O)CC1C#Cc1ccccc1.
What is the InChIKey of 1-methyl-2-(2-phenylethynyl)cyclopropane-1-carbaldehyde?
The InChIKey is RNIOTPSVSHGWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O/c1-13(10-14)9-12(13)8-7-11-5-3-2-4-6-11/h2-6,10,12H,9H2,1H3.
What are the key properties of 1-methyl-2-(2-phenylethynyl)cyclopropane-1-carbaldehyde?
1-methyl-2-(2-phenylethynyl)cyclopropane-1-carbaldehyde has a molecular weight of 184.24 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(2-phenylethynyl)cyclopropane-1-carbaldehyde is sourced from PubChem (CID 130026200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).