2-(3-chloro-2-methyl-5-oxofuran-2-yl)acetic acid

C7H7ClO4 — CID 100960527

IUPAC2-(3-chloro-2-methyl-5-oxofuran-2-yl)acetic acid
SMILESCC1(CC(=O)O)OC(=O)C=C1Cl
InChIInChI=1S/C7H7ClO4/c1-7(3-5(9)10)4(8)2-6(11)12-7/h2H,3H2,1H3,(H,9,10)
InChIKeyDAPSYNWBYNQKCP-UHFFFAOYSA-N
MW190.58 g/mol
LogP0.90
Rot. Bonds2

About 2-(3-chloro-2-methyl-5-oxofuran-2-yl)acetic acid

2-(3-chloro-2-methyl-5-oxofuran-2-yl)acetic acid (PubChem CID 100960527) has the molecular formula C7H7ClO4 and a molecular weight of 190.58 g/mol. Its IUPAC name is 2-(3-chloro-2-methyl-5-oxofuran-2-yl)acetic acid.

Molecular Properties

Compound Name2-(3-chloro-2-methyl-5-oxofuran-2-yl)acetic acid
PubChem CID100960527
Molecular FormulaC7H7ClO4
Molecular Weight190.58 g/mol
Exact Mass190.00
IUPAC Name2-(3-chloro-2-methyl-5-oxofuran-2-yl)acetic acid
SMILESCC1(CC(=O)O)OC(=O)C=C1Cl
InChIInChI=1S/C7H7ClO4/c1-7(3-5(9)10)4(8)2-6(11)12-7/h2H,3H2,1H3,(H,9,10)
InChIKeyDAPSYNWBYNQKCP-UHFFFAOYSA-N
XLogP0.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.58
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methyl-5-oxofuran-2-yl)acetic acid?
The IUPAC name of 2-(3-chloro-2-methyl-5-oxofuran-2-yl)acetic acid (CID 100960527) is 2-(3-chloro-2-methyl-5-oxofuran-2-yl)acetic acid.
What is the SMILES notation for 2-(3-chloro-2-methyl-5-oxofuran-2-yl)acetic acid?
The canonical SMILES for 2-(3-chloro-2-methyl-5-oxofuran-2-yl)acetic acid is CC1(CC(=O)O)OC(=O)C=C1Cl.
What is the InChIKey of 2-(3-chloro-2-methyl-5-oxofuran-2-yl)acetic acid?
The InChIKey is DAPSYNWBYNQKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClO4/c1-7(3-5(9)10)4(8)2-6(11)12-7/h2H,3H2,1H3,(H,9,10).
What are the key properties of 2-(3-chloro-2-methyl-5-oxofuran-2-yl)acetic acid?
2-(3-chloro-2-methyl-5-oxofuran-2-yl)acetic acid has a molecular weight of 190.58 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methyl-5-oxofuran-2-yl)acetic acid is sourced from PubChem (CID 100960527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).