3-(2,5-dichlorophenyl)prop-2-ynoic acid

C9H4Cl2O2 — CID 63640087

IUPAC3-(2,5-dichlorophenyl)prop-2-ynoic acid
SMILESO=C(O)C#Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C9H4Cl2O2/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h2-3,5H,(H,12,13)
InChIKeyCLMBHKLJUVAMQZ-UHFFFAOYSA-N
MW215.03 g/mol
LogP2.43
Rot. Bonds

About 3-(2,5-dichlorophenyl)prop-2-ynoic acid

3-(2,5-dichlorophenyl)prop-2-ynoic acid (PubChem CID 63640087) has the molecular formula C9H4Cl2O2 and a molecular weight of 215.03 g/mol. Its IUPAC name is 3-(2,5-dichlorophenyl)prop-2-ynoic acid.

Molecular Properties

Compound Name3-(2,5-dichlorophenyl)prop-2-ynoic acid
PubChem CID63640087
Molecular FormulaC9H4Cl2O2
Molecular Weight215.03 g/mol
Exact Mass213.96
IUPAC Name3-(2,5-dichlorophenyl)prop-2-ynoic acid
SMILESO=C(O)C#Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C9H4Cl2O2/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h2-3,5H,(H,12,13)
InChIKeyCLMBHKLJUVAMQZ-UHFFFAOYSA-N
XLogP2.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.03
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichlorophenyl)prop-2-ynoic acid?
The IUPAC name of 3-(2,5-dichlorophenyl)prop-2-ynoic acid (CID 63640087) is 3-(2,5-dichlorophenyl)prop-2-ynoic acid.
What is the SMILES notation for 3-(2,5-dichlorophenyl)prop-2-ynoic acid?
The canonical SMILES for 3-(2,5-dichlorophenyl)prop-2-ynoic acid is O=C(O)C#Cc1cc(Cl)ccc1Cl.
What is the InChIKey of 3-(2,5-dichlorophenyl)prop-2-ynoic acid?
The InChIKey is CLMBHKLJUVAMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2O2/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h2-3,5H,(H,12,13).
What are the key properties of 3-(2,5-dichlorophenyl)prop-2-ynoic acid?
3-(2,5-dichlorophenyl)prop-2-ynoic acid has a molecular weight of 215.03 g/mol, XLogP of 2.43, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichlorophenyl)prop-2-ynoic acid is sourced from PubChem (CID 63640087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).