2-chloro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propan-1-one

C12H13ClO2 — CID 43297026

IUPAC2-chloro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propan-1-one
SMILESCC1Cc2cc(C(=O)C(C)Cl)ccc2O1
InChIInChI=1S/C12H13ClO2/c1-7-5-10-6-9(12(14)8(2)13)3-4-11(10)15-7/h3-4,6-8H,5H2,1-2H3
InChIKeyPNRKXBFPLGZXJK-UHFFFAOYSA-N
MW224.69 g/mol
LogP2.82
Rot. Bonds2

About 2-chloro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propan-1-one

2-chloro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propan-1-one (PubChem CID 43297026) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is 2-chloro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propan-1-one.

Molecular Properties

Compound Name2-chloro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propan-1-one
PubChem CID43297026
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Name2-chloro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propan-1-one
SMILESCC1Cc2cc(C(=O)C(C)Cl)ccc2O1
InChIInChI=1S/C12H13ClO2/c1-7-5-10-6-9(12(14)8(2)13)3-4-11(10)15-7/h3-4,6-8H,5H2,1-2H3
InChIKeyPNRKXBFPLGZXJK-UHFFFAOYSA-N
XLogP2.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 52.82
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

(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate
CID 7106477
(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 66476480
cyclobutyl-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43297096
(3-chlorophenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43297105
4-chloro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)butan-1-one
CID 86161762
(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-(2,4,6-trimethylphenyl)methanone
CID 43297079
(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-(2,4,6-trifluorophenyl)methanone
CID 65101051
2,2,3,3-tetrafluoro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 114032796
(4-ethylphenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43297054
(1-methylcyclohexyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 106826587
(2,4-difluorophenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43297091
1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-phenylethanone
CID 3468963

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propan-1-one?
The IUPAC name of 2-chloro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propan-1-one (CID 43297026) is 2-chloro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propan-1-one.
What is the SMILES notation for 2-chloro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propan-1-one?
The canonical SMILES for 2-chloro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propan-1-one is CC1Cc2cc(C(=O)C(C)Cl)ccc2O1.
What is the InChIKey of 2-chloro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propan-1-one?
The InChIKey is PNRKXBFPLGZXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-7-5-10-6-9(12(14)8(2)13)3-4-11(10)15-7/h3-4,6-8H,5H2,1-2H3.
What are the key properties of 2-chloro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propan-1-one?
2-chloro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propan-1-one has a molecular weight of 224.69 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propan-1-one is sourced from PubChem (CID 43297026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).