4-(1-chloro-2-oxopropyl)-3-methylbenzaldehyde

C11H11ClO2 — CID 118807338

IUPAC4-(1-chloro-2-oxopropyl)-3-methylbenzaldehyde
SMILESCC(=O)C(Cl)c1ccc(C=O)cc1C
InChIInChI=1S/C11H11ClO2/c1-7-5-9(6-13)3-4-10(7)11(12)8(2)14/h3-6,11H,1-2H3
InChIKeyGQJMWSHVCNLKKU-UHFFFAOYSA-N
MW210.66 g/mol
LogP2.68
Rot. Bonds3

About 4-(1-chloro-2-oxopropyl)-3-methylbenzaldehyde

4-(1-chloro-2-oxopropyl)-3-methylbenzaldehyde (PubChem CID 118807338) has the molecular formula C11H11ClO2 and a molecular weight of 210.66 g/mol. Its IUPAC name is 4-(1-chloro-2-oxopropyl)-3-methylbenzaldehyde.

Molecular Properties

Compound Name4-(1-chloro-2-oxopropyl)-3-methylbenzaldehyde
PubChem CID118807338
Molecular FormulaC11H11ClO2
Molecular Weight210.66 g/mol
Exact Mass210.04
IUPAC Name4-(1-chloro-2-oxopropyl)-3-methylbenzaldehyde
SMILESCC(=O)C(Cl)c1ccc(C=O)cc1C
InChIInChI=1S/C11H11ClO2/c1-7-5-9(6-13)3-4-10(7)11(12)8(2)14/h3-6,11H,1-2H3
InChIKeyGQJMWSHVCNLKKU-UHFFFAOYSA-N
XLogP2.68
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 52.68
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-[2-(1-chloro-2-oxopropyl)-5-formylphenyl]-2-hydroxyacetic acid
CID 134657203
1-chloro-1-(4-iodo-2-methylphenyl)propan-2-one
CID 131034107
3-methyl-4-prop-1-en-2-ylbenzaldehyde
CID 165138521
2-(1-chloro-2-oxopropyl)-4-ethylbenzaldehyde
CID 131594697
6-(3-oxobutan-2-yl)naphthalene-2-carbaldehyde
CID 160659327
1-chloro-1-(2-chloro-4-hydroxyphenyl)propan-2-one
CID 131092330
1-chloro-1-(2-fluoro-3-methylphenyl)propan-2-one
CID 131010218
2-(1-chloro-2-oxopropyl)-5-methylbenzonitrile
CID 130780171
2-[5-chloro-2-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656015
1-[4-amino-2-(chloromethyl)phenyl]-1-chloropropan-2-one
CID 118804167
CID 142080212
CID 142080212
1-(2-amino-3-methylphenyl)-1-chloropropan-2-one
CID 130785658

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloro-2-oxopropyl)-3-methylbenzaldehyde?
The IUPAC name of 4-(1-chloro-2-oxopropyl)-3-methylbenzaldehyde (CID 118807338) is 4-(1-chloro-2-oxopropyl)-3-methylbenzaldehyde.
What is the SMILES notation for 4-(1-chloro-2-oxopropyl)-3-methylbenzaldehyde?
The canonical SMILES for 4-(1-chloro-2-oxopropyl)-3-methylbenzaldehyde is CC(=O)C(Cl)c1ccc(C=O)cc1C.
What is the InChIKey of 4-(1-chloro-2-oxopropyl)-3-methylbenzaldehyde?
The InChIKey is GQJMWSHVCNLKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO2/c1-7-5-9(6-13)3-4-10(7)11(12)8(2)14/h3-6,11H,1-2H3.
What are the key properties of 4-(1-chloro-2-oxopropyl)-3-methylbenzaldehyde?
4-(1-chloro-2-oxopropyl)-3-methylbenzaldehyde has a molecular weight of 210.66 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloro-2-oxopropyl)-3-methylbenzaldehyde is sourced from PubChem (CID 118807338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).