1-(2-chloro-3-methylphenyl)-2-propoxyethanone

C12H15ClO2 — CID 115783219

IUPAC1-(2-chloro-3-methylphenyl)-2-propoxyethanone
SMILESCCCOCC(=O)c1cccc(C)c1Cl
InChIInChI=1S/C12H15ClO2/c1-3-7-15-8-11(14)10-6-4-5-9(2)12(10)13/h4-6H,3,7-8H2,1-2H3
InChIKeyGCYCOBVHTTWNEM-UHFFFAOYSA-N
MW226.70 g/mol
LogP3.26
Rot. Bonds5

About 1-(2-chloro-3-methylphenyl)-2-propoxyethanone

1-(2-chloro-3-methylphenyl)-2-propoxyethanone (PubChem CID 115783219) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is 1-(2-chloro-3-methylphenyl)-2-propoxyethanone.

Molecular Properties

Compound Name1-(2-chloro-3-methylphenyl)-2-propoxyethanone
PubChem CID115783219
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name1-(2-chloro-3-methylphenyl)-2-propoxyethanone
SMILESCCCOCC(=O)c1cccc(C)c1Cl
InChIInChI=1S/C12H15ClO2/c1-3-7-15-8-11(14)10-6-4-5-9(2)12(10)13/h4-6H,3,7-8H2,1-2H3
InChIKeyGCYCOBVHTTWNEM-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dichlorophenyl)-2-propoxyethanone
CID 62789930
1-(2-chloro-3-methylphenyl)-2-phenylmethoxyethanone
CID 146009929
1-(2-chloro-3-methylphenyl)octadecan-1-one
CID 174846983
2-(2-butoxyethoxy)-1-(2-methylphenyl)ethanone
CID 43800169
3-amino-1-(2-chloro-3-methylphenyl)propan-1-one
CID 117287477
1-(2-chloro-3-methylphenyl)-2-(2,6-dimethylphenyl)ethanone
CID 115792581
2-(2-aminoethoxy)-1-(2,3-dichlorophenyl)ethanone
CID 116590901
1-(5-fluoro-2-methylphenyl)-2-propoxyethanone
CID 62791964
6-bromo-1-(2-chloro-3-methylphenyl)hexan-1-one
CID 146009917
1-(2-chloro-3-methylphenyl)pent-3-yn-1-one
CID 114964956
1-(4-methoxy-2-methylphenyl)-2-propoxyethanone
CID 65313550
1-(2-methoxy-3,4-dimethylphenyl)-2-propoxyethanone
CID 103432888

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-methylphenyl)-2-propoxyethanone?
The IUPAC name of 1-(2-chloro-3-methylphenyl)-2-propoxyethanone (CID 115783219) is 1-(2-chloro-3-methylphenyl)-2-propoxyethanone.
What is the SMILES notation for 1-(2-chloro-3-methylphenyl)-2-propoxyethanone?
The canonical SMILES for 1-(2-chloro-3-methylphenyl)-2-propoxyethanone is CCCOCC(=O)c1cccc(C)c1Cl.
What is the InChIKey of 1-(2-chloro-3-methylphenyl)-2-propoxyethanone?
The InChIKey is GCYCOBVHTTWNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-3-7-15-8-11(14)10-6-4-5-9(2)12(10)13/h4-6H,3,7-8H2,1-2H3.
What are the key properties of 1-(2-chloro-3-methylphenyl)-2-propoxyethanone?
1-(2-chloro-3-methylphenyl)-2-propoxyethanone has a molecular weight of 226.70 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-methylphenyl)-2-propoxyethanone is sourced from PubChem (CID 115783219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).