1-[3-(chloromethyl)-2-methoxyphenyl]propan-2-one

C11H13ClO2 — CID 118843525

IUPAC1-[3-(chloromethyl)-2-methoxyphenyl]propan-2-one
SMILESCOc1c(CCl)cccc1CC(C)=O
InChIInChI=1S/C11H13ClO2/c1-8(13)6-9-4-3-5-10(7-12)11(9)14-2/h3-5H,6-7H2,1-2H3
InChIKeyYXNQKEKUDHBQSQ-UHFFFAOYSA-N
MW212.68 g/mol
LogP2.57
Rot. Bonds4

About 1-[3-(chloromethyl)-2-methoxyphenyl]propan-2-one

1-[3-(chloromethyl)-2-methoxyphenyl]propan-2-one (PubChem CID 118843525) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is 1-[3-(chloromethyl)-2-methoxyphenyl]propan-2-one.

Molecular Properties

Compound Name1-[3-(chloromethyl)-2-methoxyphenyl]propan-2-one
PubChem CID118843525
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Name1-[3-(chloromethyl)-2-methoxyphenyl]propan-2-one
SMILESCOc1c(CCl)cccc1CC(C)=O
InChIInChI=1S/C11H13ClO2/c1-8(13)6-9-4-3-5-10(7-12)11(9)14-2/h3-5H,6-7H2,1-2H3
InChIKeyYXNQKEKUDHBQSQ-UHFFFAOYSA-N
XLogP2.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 52.57
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

methyl 3-(chloromethyl)-2-methoxybenzoate
CID 22615935
1-[2-bromo-6-(chloromethyl)phenyl]propan-2-one
CID 118821090
1-[3-bromo-2-(chloromethyl)phenyl]propan-2-one
CID 131050773
1-(2-ethoxy-3-methoxyphenyl)propan-2-one
CID 13306100
ethyl 2-(chloromethyl)-6-(2-oxopropyl)benzoate
CID 134649222
2-[2-methoxy-3-(methoxymethyl)phenyl]acetic acid
CID 83884874
1-(5-methylnaphthalen-1-yl)propan-2-one
CID 59096635
1-(3-hydroxy-2-methoxy-4-methylphenyl)propan-2-one
CID 117284457
2-(3-acetyl-2-methoxyphenyl)acetic acid
CID 175626652
1-(4-methoxynaphthalen-1-yl)propan-2-one
CID 70461266
2-[2,6-bis(chloromethyl)phenoxy]acetic acid
CID 67248346
1-(2-bromo-3-chlorophenyl)propan-2-one
CID 83724712

Frequently Asked Questions

What is the IUPAC name of 1-[3-(chloromethyl)-2-methoxyphenyl]propan-2-one?
The IUPAC name of 1-[3-(chloromethyl)-2-methoxyphenyl]propan-2-one (CID 118843525) is 1-[3-(chloromethyl)-2-methoxyphenyl]propan-2-one.
What is the SMILES notation for 1-[3-(chloromethyl)-2-methoxyphenyl]propan-2-one?
The canonical SMILES for 1-[3-(chloromethyl)-2-methoxyphenyl]propan-2-one is COc1c(CCl)cccc1CC(C)=O.
What is the InChIKey of 1-[3-(chloromethyl)-2-methoxyphenyl]propan-2-one?
The InChIKey is YXNQKEKUDHBQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2/c1-8(13)6-9-4-3-5-10(7-12)11(9)14-2/h3-5H,6-7H2,1-2H3.
What are the key properties of 1-[3-(chloromethyl)-2-methoxyphenyl]propan-2-one?
1-[3-(chloromethyl)-2-methoxyphenyl]propan-2-one has a molecular weight of 212.68 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(chloromethyl)-2-methoxyphenyl]propan-2-one is sourced from PubChem (CID 118843525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).