2-(1-chloro-2-oxopropyl)-4-ethylbenzaldehyde

C12H13ClO2 — CID 131594697

IUPAC2-(1-chloro-2-oxopropyl)-4-ethylbenzaldehyde
SMILESCCc1ccc(C=O)c(C(Cl)C(C)=O)c1
InChIInChI=1S/C12H13ClO2/c1-3-9-4-5-10(7-14)11(6-9)12(13)8(2)15/h4-7,12H,3H2,1-2H3
InChIKeyCUHAIWWTCVXELN-UHFFFAOYSA-N
MW224.69 g/mol
LogP2.93
Rot. Bonds4

About 2-(1-chloro-2-oxopropyl)-4-ethylbenzaldehyde

2-(1-chloro-2-oxopropyl)-4-ethylbenzaldehyde (PubChem CID 131594697) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is 2-(1-chloro-2-oxopropyl)-4-ethylbenzaldehyde.

Molecular Properties

Compound Name2-(1-chloro-2-oxopropyl)-4-ethylbenzaldehyde
PubChem CID131594697
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Name2-(1-chloro-2-oxopropyl)-4-ethylbenzaldehyde
SMILESCCc1ccc(C=O)c(C(Cl)C(C)=O)c1
InChIInChI=1S/C12H13ClO2/c1-3-9-4-5-10(7-14)11(6-9)12(13)8(2)15/h4-7,12H,3H2,1-2H3
InChIKeyCUHAIWWTCVXELN-UHFFFAOYSA-N
XLogP2.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloro-2-oxopropyl)-4-(trifluoromethoxy)benzaldehyde
CID 170837444
2-(1-chloro-2-oxopropyl)-4-(difluoromethoxy)benzaldehyde
CID 170837472
2-(1-bromo-2-oxopropyl)-5-ethylbenzaldehyde
CID 131555518
methyl 2-[2-(1-chloro-2-oxopropyl)-4-ethylphenyl]acetate
CID 165350214
2-chloro-4-ethylbenzaldehyde
CID 14687915
methyl 2-(5-ethyl-2-formylphenoxy)propanoate
CID 54200069
1-[2-amino-5-(chloromethyl)phenyl]-1-chloropropan-2-one
CID 131168225
2-[2-(1-bromo-2-oxopropyl)-4-ethylphenyl]acetic acid
CID 170837181
3-[2-(1-chloro-2-oxopropyl)-4-ethoxyphenyl]prop-2-enoic acid
CID 170837470
1-[5-(bromomethyl)-2-methylsulfanylphenyl]-1-chloropropan-2-one
CID 131405759
1-(4-bromo-2-ethylphenyl)-1-chloropropan-2-one
CID 131028955
4-(1-chloro-2-oxopropyl)-3-methylbenzaldehyde
CID 118807338

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloro-2-oxopropyl)-4-ethylbenzaldehyde?
The IUPAC name of 2-(1-chloro-2-oxopropyl)-4-ethylbenzaldehyde (CID 131594697) is 2-(1-chloro-2-oxopropyl)-4-ethylbenzaldehyde.
What is the SMILES notation for 2-(1-chloro-2-oxopropyl)-4-ethylbenzaldehyde?
The canonical SMILES for 2-(1-chloro-2-oxopropyl)-4-ethylbenzaldehyde is CCc1ccc(C=O)c(C(Cl)C(C)=O)c1.
What is the InChIKey of 2-(1-chloro-2-oxopropyl)-4-ethylbenzaldehyde?
The InChIKey is CUHAIWWTCVXELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-3-9-4-5-10(7-14)11(6-9)12(13)8(2)15/h4-7,12H,3H2,1-2H3.
What are the key properties of 2-(1-chloro-2-oxopropyl)-4-ethylbenzaldehyde?
2-(1-chloro-2-oxopropyl)-4-ethylbenzaldehyde has a molecular weight of 224.69 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloro-2-oxopropyl)-4-ethylbenzaldehyde is sourced from PubChem (CID 131594697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).