2-chloro-1-(3-methoxyphenyl)propan-1-one

C10H11ClO2 — CID 45080933

IUPAC2-chloro-1-(3-methoxyphenyl)propan-1-one
SMILESCOc1cccc(C(=O)C(C)Cl)c1
InChIInChI=1S/C10H11ClO2/c1-7(11)10(12)8-4-3-5-9(6-8)13-2/h3-7H,1-2H3
InChIKeyJQJMJLTWFIXNDD-UHFFFAOYSA-N
MW198.65 g/mol
LogP2.51
Rot. Bonds3

About 2-chloro-1-(3-methoxyphenyl)propan-1-one

2-chloro-1-(3-methoxyphenyl)propan-1-one (PubChem CID 45080933) has the molecular formula C10H11ClO2 and a molecular weight of 198.65 g/mol. Its IUPAC name is 2-chloro-1-(3-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name2-chloro-1-(3-methoxyphenyl)propan-1-one
PubChem CID45080933
Molecular FormulaC10H11ClO2
Molecular Weight198.65 g/mol
Exact Mass198.04
IUPAC Name2-chloro-1-(3-methoxyphenyl)propan-1-one
SMILESCOc1cccc(C(=O)C(C)Cl)c1
InChIInChI=1S/C10H11ClO2/c1-7(11)10(12)8-4-3-5-9(6-8)13-2/h3-7H,1-2H3
InChIKeyJQJMJLTWFIXNDD-UHFFFAOYSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 52.51
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

2,2-difluoro-1-(3-methoxyphenyl)ethanone
CID 91636166
2-methoxy-1,3-bis(3-methoxyphenyl)propane-1,3-dione
CID 139919860
2-amino-1-(3-methoxyphenyl)-3,3-dimethylbutan-1-one
CID 116611446
(2S)-2-chloro-N-(3-methoxyphenyl)propanamide
CID 6591303
(2S)-2-chloro-1-[4-(3-methoxyanilino)quinazolin-6-yl]propan-1-one
CID 169450910
3-(3-methoxyphenyl)-2-(methylamino)-3-oxopropanoic acid
CID 116924251
(2S)-2-[(3-methoxybenzoyl)amino]propanoic acid
CID 42254442
tert-butyl-[(2S)-1-(3-methoxyphenyl)-1-oxopropan-2-yl]carbamic acid
CID 66812593
2-[[1-(3-methoxyphenyl)-1-oxopropan-2-yl]-methylamino]acetic acid
CID 112513433
2-methoxy-1-(3-methoxyphenyl)pentan-1-one
CID 116708051
methyl 2-[3-(2-chloropropanoyl)phenyl]acetate
CID 174530550
2-(3-methoxybenzoyl)butanenitrile
CID 15416394

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3-methoxyphenyl)propan-1-one?
The IUPAC name of 2-chloro-1-(3-methoxyphenyl)propan-1-one (CID 45080933) is 2-chloro-1-(3-methoxyphenyl)propan-1-one.
What is the SMILES notation for 2-chloro-1-(3-methoxyphenyl)propan-1-one?
The canonical SMILES for 2-chloro-1-(3-methoxyphenyl)propan-1-one is COc1cccc(C(=O)C(C)Cl)c1.
What is the InChIKey of 2-chloro-1-(3-methoxyphenyl)propan-1-one?
The InChIKey is JQJMJLTWFIXNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2/c1-7(11)10(12)8-4-3-5-9(6-8)13-2/h3-7H,1-2H3.
What are the key properties of 2-chloro-1-(3-methoxyphenyl)propan-1-one?
2-chloro-1-(3-methoxyphenyl)propan-1-one has a molecular weight of 198.65 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(3-methoxyphenyl)propan-1-one is sourced from PubChem (CID 45080933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).