5-chloro-3-propyl-3H-2-benzofuran-1-one

C11H11ClO2 — CID 10104567

IUPAC5-chloro-3-propyl-3H-2-benzofuran-1-one
SMILESCCCC1OC(=O)c2ccc(Cl)cc21
InChIInChI=1S/C11H11ClO2/c1-2-3-10-9-6-7(12)4-5-8(9)11(13)14-10/h4-6,10H,2-3H2,1H3
InChIKeyTWQQXGAASGNUGK-UHFFFAOYSA-N
MW210.66 g/mol
LogP3.35
Rot. Bonds2

About 5-chloro-3-propyl-3H-2-benzofuran-1-one

5-chloro-3-propyl-3H-2-benzofuran-1-one (PubChem CID 10104567) has the molecular formula C11H11ClO2 and a molecular weight of 210.66 g/mol. Its IUPAC name is 5-chloro-3-propyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-chloro-3-propyl-3H-2-benzofuran-1-one
PubChem CID10104567
Molecular FormulaC11H11ClO2
Molecular Weight210.66 g/mol
Exact Mass210.04
IUPAC Name5-chloro-3-propyl-3H-2-benzofuran-1-one
SMILESCCCC1OC(=O)c2ccc(Cl)cc21
InChIInChI=1S/C11H11ClO2/c1-2-3-10-9-6-7(12)4-5-8(9)11(13)14-10/h4-6,10H,2-3H2,1H3
InChIKeyTWQQXGAASGNUGK-UHFFFAOYSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-propyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-chloro-3-propyl-3H-2-benzofuran-1-one (CID 10104567) is 5-chloro-3-propyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-chloro-3-propyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-chloro-3-propyl-3H-2-benzofuran-1-one is CCCC1OC(=O)c2ccc(Cl)cc21.
What is the InChIKey of 5-chloro-3-propyl-3H-2-benzofuran-1-one?
The InChIKey is TWQQXGAASGNUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO2/c1-2-3-10-9-6-7(12)4-5-8(9)11(13)14-10/h4-6,10H,2-3H2,1H3.
What are the key properties of 5-chloro-3-propyl-3H-2-benzofuran-1-one?
5-chloro-3-propyl-3H-2-benzofuran-1-one has a molecular weight of 210.66 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-propyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 10104567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).