1-(7-chloro-3-methyl-1-benzofuran-2-yl)propan-1-one

C12H11ClO2 — CID 139929639

IUPAC1-(7-chloro-3-methyl-1-benzofuran-2-yl)propan-1-one
SMILESCCC(=O)c1oc2c(Cl)cccc2c1C
InChIInChI=1S/C12H11ClO2/c1-3-10(14)11-7(2)8-5-4-6-9(13)12(8)15-11/h4-6H,3H2,1-2H3
InChIKeyKHMKUWHVJXFYDP-UHFFFAOYSA-N
MW222.67 g/mol
LogP3.99
Rot. Bonds2

About 1-(7-chloro-3-methyl-1-benzofuran-2-yl)propan-1-one

1-(7-chloro-3-methyl-1-benzofuran-2-yl)propan-1-one (PubChem CID 139929639) has the molecular formula C12H11ClO2 and a molecular weight of 222.67 g/mol. Its IUPAC name is 1-(7-chloro-3-methyl-1-benzofuran-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(7-chloro-3-methyl-1-benzofuran-2-yl)propan-1-one
PubChem CID139929639
Molecular FormulaC12H11ClO2
Molecular Weight222.67 g/mol
Exact Mass222.04
IUPAC Name1-(7-chloro-3-methyl-1-benzofuran-2-yl)propan-1-one
SMILESCCC(=O)c1oc2c(Cl)cccc2c1C
InChIInChI=1S/C12H11ClO2/c1-3-10(14)11-7(2)8-5-4-6-9(13)12(8)15-11/h4-6H,3H2,1-2H3
InChIKeyKHMKUWHVJXFYDP-UHFFFAOYSA-N
XLogP3.99
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-chloro-N-ethyl-3-methyl-1-benzofuran-2-carboxamide
CID 47100020
azetidin-1-yl-(7-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 17439317
7-chloro-3-methyl-N-pentan-2-yl-1-benzofuran-2-carboxamide
CID 16546211
7-chloro-N-(1-hydroxypropan-2-yl)-N,3-dimethyl-1-benzofuran-2-carboxamide
CID 109388515
7-chloro-3-methyl-N-(4-methylphenyl)-1-benzofuran-2-carboxamide
CID 7899827
N-(2-amino-2-methylpropyl)-7-chloro-3-methyl-1-benzofuran-2-carboxamide;hydrochloride
CID 119627028
1-(7-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122114404
(7-chloro-3-methyl-1-benzofuran-2-yl)-(4-propylpiperazin-1-yl)methanone
CID 9440318
7-chloro-N,3-dimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 24542566
N-[3-(aminomethyl)pentan-3-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide
CID 119569557
N-(3-aminopropyl)-7-chloro-3-methyl-1-benzofuran-2-carboxamide;hydrochloride
CID 119405924
N-[3-(aminomethyl)pentan-3-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide;hydrochloride
CID 119569556

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-3-methyl-1-benzofuran-2-yl)propan-1-one?
The IUPAC name of 1-(7-chloro-3-methyl-1-benzofuran-2-yl)propan-1-one (CID 139929639) is 1-(7-chloro-3-methyl-1-benzofuran-2-yl)propan-1-one.
What is the SMILES notation for 1-(7-chloro-3-methyl-1-benzofuran-2-yl)propan-1-one?
The canonical SMILES for 1-(7-chloro-3-methyl-1-benzofuran-2-yl)propan-1-one is CCC(=O)c1oc2c(Cl)cccc2c1C.
What is the InChIKey of 1-(7-chloro-3-methyl-1-benzofuran-2-yl)propan-1-one?
The InChIKey is KHMKUWHVJXFYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO2/c1-3-10(14)11-7(2)8-5-4-6-9(13)12(8)15-11/h4-6H,3H2,1-2H3.
What are the key properties of 1-(7-chloro-3-methyl-1-benzofuran-2-yl)propan-1-one?
1-(7-chloro-3-methyl-1-benzofuran-2-yl)propan-1-one has a molecular weight of 222.67 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-3-methyl-1-benzofuran-2-yl)propan-1-one is sourced from PubChem (CID 139929639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).