1-chloro-1-(3-methoxy-4-methylphenyl)propan-2-one

C11H13ClO2 — CID 130894180

IUPAC1-chloro-1-(3-methoxy-4-methylphenyl)propan-2-one
SMILESCOc1cc(C(Cl)C(C)=O)ccc1C
InChIInChI=1S/C11H13ClO2/c1-7-4-5-9(6-10(7)14-3)11(12)8(2)13/h4-6,11H,1-3H3
InChIKeySCMJZNRQRBOEEZ-UHFFFAOYSA-N
MW212.68 g/mol
LogP2.87
Rot. Bonds3

About 1-chloro-1-(3-methoxy-4-methylphenyl)propan-2-one

1-chloro-1-(3-methoxy-4-methylphenyl)propan-2-one (PubChem CID 130894180) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is 1-chloro-1-(3-methoxy-4-methylphenyl)propan-2-one.

Molecular Properties

Compound Name1-chloro-1-(3-methoxy-4-methylphenyl)propan-2-one
PubChem CID130894180
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Name1-chloro-1-(3-methoxy-4-methylphenyl)propan-2-one
SMILESCOc1cc(C(Cl)C(C)=O)ccc1C
InChIInChI=1S/C11H13ClO2/c1-7-4-5-9(6-10(7)14-3)11(12)8(2)13/h4-6,11H,1-3H3
InChIKeySCMJZNRQRBOEEZ-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(3-methoxy-4-methylphenyl)butan-2-one
CID 143900211
1-amino-1-(3-methoxy-4-methylphenyl)propan-2-one
CID 55296322
1-(3-amino-4-methylphenyl)-1-chloropropan-2-one
CID 118815436
(2R)-2-(3-methoxy-4-methylphenyl)propanoic acid
CID 118199604
(1S)-1-chloro-1-(4-methoxyphenyl)propan-2-one
CID 86318456
methyl 2-chloro-2-(3,4-dimethylphenyl)acetate
CID 62224922
3-amino-1-(3-methoxy-4-methylphenyl)propane-1,2-diol
CID 170827972
2-(3-methoxy-4-methylphenyl)butan-1-ol
CID 139504441
1-[4-(bromomethyl)-3-methylphenyl]-1-chloropropan-2-one
CID 118826731
(3,4-dichlorophenyl)-(3-methoxy-4-methylphenyl)methanol
CID 61081399
2-methoxy-1-(3-methoxy-4-methylphenyl)ethanol
CID 115819121
(1S)-1-(3-methoxy-4-methylphenyl)-2,2-dimethylpropan-1-amine
CID 131536439

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-(3-methoxy-4-methylphenyl)propan-2-one?
The IUPAC name of 1-chloro-1-(3-methoxy-4-methylphenyl)propan-2-one (CID 130894180) is 1-chloro-1-(3-methoxy-4-methylphenyl)propan-2-one.
What is the SMILES notation for 1-chloro-1-(3-methoxy-4-methylphenyl)propan-2-one?
The canonical SMILES for 1-chloro-1-(3-methoxy-4-methylphenyl)propan-2-one is COc1cc(C(Cl)C(C)=O)ccc1C.
What is the InChIKey of 1-chloro-1-(3-methoxy-4-methylphenyl)propan-2-one?
The InChIKey is SCMJZNRQRBOEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2/c1-7-4-5-9(6-10(7)14-3)11(12)8(2)13/h4-6,11H,1-3H3.
What are the key properties of 1-chloro-1-(3-methoxy-4-methylphenyl)propan-2-one?
1-chloro-1-(3-methoxy-4-methylphenyl)propan-2-one has a molecular weight of 212.68 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-(3-methoxy-4-methylphenyl)propan-2-one is sourced from PubChem (CID 130894180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).