5-acetyl-3-chloro-2-methylbenzaldehyde

C10H9ClO2 — CID 171003493

IUPAC5-acetyl-3-chloro-2-methylbenzaldehyde
SMILESCC(=O)c1cc(Cl)c(C)c(C=O)c1
InChIInChI=1S/C10H9ClO2/c1-6-9(5-12)3-8(7(2)13)4-10(6)11/h3-5H,1-2H3
InChIKeyPJLOMIMPOCRTFQ-UHFFFAOYSA-N
MW196.63 g/mol
LogP2.66
Rot. Bonds2

About 5-acetyl-3-chloro-2-methylbenzaldehyde

5-acetyl-3-chloro-2-methylbenzaldehyde (PubChem CID 171003493) has the molecular formula C10H9ClO2 and a molecular weight of 196.63 g/mol. Its IUPAC name is 5-acetyl-3-chloro-2-methylbenzaldehyde.

Molecular Properties

Compound Name5-acetyl-3-chloro-2-methylbenzaldehyde
PubChem CID171003493
Molecular FormulaC10H9ClO2
Molecular Weight196.63 g/mol
Exact Mass196.03
IUPAC Name5-acetyl-3-chloro-2-methylbenzaldehyde
SMILESCC(=O)c1cc(Cl)c(C)c(C=O)c1
InChIInChI=1S/C10H9ClO2/c1-6-9(5-12)3-8(7(2)13)4-10(6)11/h3-5H,1-2H3
InChIKeyPJLOMIMPOCRTFQ-UHFFFAOYSA-N
XLogP2.66
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.63
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-acetyl-3-chloro-2-iodobenzaldehyde
CID 171002056
5-acetyl-3-chloro-2-nitrobenzaldehyde
CID 171004390
5-acetyl-2-iodo-3-methylbenzaldehyde
CID 171015504
1-[3-chloro-5-(difluoromethyl)-4-methylphenyl]ethanone
CID 171005721
1-(3-chloro-4-hydroxy-5-methylphenyl)ethanone
CID 679502
1-[3-chloro-5-(difluoromethoxy)-4-methylphenyl]ethanone
CID 171006356
5-acetyl-3-fluoro-2-hydroxybenzaldehyde
CID 170687896
2,5-diacetylbenzaldehyde
CID 143109306
3-acetyl-2-chloro-5-methylbenzaldehyde
CID 171003545
5-acetyl-1-benzofuran-7-carbaldehyde
CID 21220947
4-acetyl-2-chloro-6-methylbenzonitrile
CID 171003683
2-acetyl-4-bromo-5-chlorobenzaldehyde
CID 171000585

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-chloro-2-methylbenzaldehyde?
The IUPAC name of 5-acetyl-3-chloro-2-methylbenzaldehyde (CID 171003493) is 5-acetyl-3-chloro-2-methylbenzaldehyde.
What is the SMILES notation for 5-acetyl-3-chloro-2-methylbenzaldehyde?
The canonical SMILES for 5-acetyl-3-chloro-2-methylbenzaldehyde is CC(=O)c1cc(Cl)c(C)c(C=O)c1.
What is the InChIKey of 5-acetyl-3-chloro-2-methylbenzaldehyde?
The InChIKey is PJLOMIMPOCRTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO2/c1-6-9(5-12)3-8(7(2)13)4-10(6)11/h3-5H,1-2H3.
What are the key properties of 5-acetyl-3-chloro-2-methylbenzaldehyde?
5-acetyl-3-chloro-2-methylbenzaldehyde has a molecular weight of 196.63 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-chloro-2-methylbenzaldehyde is sourced from PubChem (CID 171003493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).