1-(4-methylbenzoyl)cyclopropane-1-carbaldehyde

C12H12O2 — CID 91452015

IUPAC1-(4-methylbenzoyl)cyclopropane-1-carbaldehyde
SMILESCc1ccc(C(=O)C2(C=O)CC2)cc1
InChIInChI=1S/C12H12O2/c1-9-2-4-10(5-3-9)11(14)12(8-13)6-7-12/h2-5,8H,6-7H2,1H3
InChIKeyOSERYZCHACBBQH-UHFFFAOYSA-N
MW188.23 g/mol
LogP2.16
Rot. Bonds3

About 1-(4-methylbenzoyl)cyclopropane-1-carbaldehyde

1-(4-methylbenzoyl)cyclopropane-1-carbaldehyde (PubChem CID 91452015) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 1-(4-methylbenzoyl)cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name1-(4-methylbenzoyl)cyclopropane-1-carbaldehyde
PubChem CID91452015
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name1-(4-methylbenzoyl)cyclopropane-1-carbaldehyde
SMILESCc1ccc(C(=O)C2(C=O)CC2)cc1
InChIInChI=1S/C12H12O2/c1-9-2-4-10(5-3-9)11(14)12(8-13)6-7-12/h2-5,8H,6-7H2,1H3
InChIKeyOSERYZCHACBBQH-UHFFFAOYSA-N
XLogP2.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[1-(aminomethyl)cyclopropyl]-(4-methylphenyl)methanone
CID 116601146
(1-methoxycyclopentyl)-(4-methylphenyl)methanone
CID 104610071
(1-ethoxycyclohexyl)-(4-methylphenyl)methanone
CID 116748478
ethane;1-(4-methylphenyl)cyclopropane-1-carbaldehyde
CID 143873127
(3-methylazetidin-3-yl)-(4-methylphenyl)methanone
CID 131000770
[1-(aminomethyl)cyclohexyl]-(4-methylphenyl)methanone
CID 116600553
acetaldehyde;4-methylbenzoic acid
CID 88694515
(4-methylphenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone
CID 6612098
methyl 3-(4-methylbenzoyl)oxetane-3-carboxylate
CID 116922468
(3,5-dimethyl-1-adamantyl)-(4-methylphenyl)methanone
CID 79998419
(4-methylphenyl)-(3-methylpiperidin-3-yl)methanone
CID 116569340
(2-ethylpyrrolidin-2-yl)-(4-methylphenyl)methanone
CID 116608082

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylbenzoyl)cyclopropane-1-carbaldehyde?
The IUPAC name of 1-(4-methylbenzoyl)cyclopropane-1-carbaldehyde (CID 91452015) is 1-(4-methylbenzoyl)cyclopropane-1-carbaldehyde.
What is the SMILES notation for 1-(4-methylbenzoyl)cyclopropane-1-carbaldehyde?
The canonical SMILES for 1-(4-methylbenzoyl)cyclopropane-1-carbaldehyde is Cc1ccc(C(=O)C2(C=O)CC2)cc1.
What is the InChIKey of 1-(4-methylbenzoyl)cyclopropane-1-carbaldehyde?
The InChIKey is OSERYZCHACBBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c1-9-2-4-10(5-3-9)11(14)12(8-13)6-7-12/h2-5,8H,6-7H2,1H3.
What are the key properties of 1-(4-methylbenzoyl)cyclopropane-1-carbaldehyde?
1-(4-methylbenzoyl)cyclopropane-1-carbaldehyde has a molecular weight of 188.23 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylbenzoyl)cyclopropane-1-carbaldehyde is sourced from PubChem (CID 91452015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).