chlorobenzene;prop-2-ynoic acid

C9H7ClO2 — CID 158479227

IUPACchlorobenzene;prop-2-ynoic acid
SMILESC#CC(=O)O.Clc1ccccc1
InChIInChI=1S/C6H5Cl.C3H2O2/c7-6-4-2-1-3-5-6;1-2-3(4)5/h1-5H;1H,(H,4,5)
InChIKeyHHHUUPAAIGPYIZ-UHFFFAOYSA-N
MW182.61 g/mol
LogP2.04
Rot. Bonds

About chlorobenzene;prop-2-ynoic acid

chlorobenzene;prop-2-ynoic acid (PubChem CID 158479227) has the molecular formula C9H7ClO2 and a molecular weight of 182.61 g/mol. Its IUPAC name is chlorobenzene;prop-2-ynoic acid.

Molecular Properties

Compound Namechlorobenzene;prop-2-ynoic acid
PubChem CID158479227
Molecular FormulaC9H7ClO2
Molecular Weight182.61 g/mol
Exact Mass182.01
IUPAC Namechlorobenzene;prop-2-ynoic acid
SMILESC#CC(=O)O.Clc1ccccc1
InChIInChI=1S/C6H5Cl.C3H2O2/c7-6-4-2-1-3-5-6;1-2-3(4)5/h1-5H;1H,(H,4,5)
InChIKeyHHHUUPAAIGPYIZ-UHFFFAOYSA-N
XLogP2.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.61
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

benzene;chlorobenzene
CID 159657667
butane-2,3-dione;chlorobenzene
CID 157270090
chlorobenzene;methanol
CID 20549646
chlorobenzene;1,2-dichlorobenzene
CID 22250607
chlorobenzene;chromium
CID 139244081
azane;chlorobenzene
CID 20560159
bismuthane;chlorobenzene
CID 174535973
chlorobenzene;sulfamic acid
CID 70097834
potassium;chlorobenzene;hydride
CID 173115077
chlorobenzene;hydrazine
CID 69403092
chlorobenzene;titanium(4+);tetrachloride
CID 173055118
magnesium;chlorobenzene;chloride
CID 22400294

Frequently Asked Questions

What is the IUPAC name of chlorobenzene;prop-2-ynoic acid?
The IUPAC name of chlorobenzene;prop-2-ynoic acid (CID 158479227) is chlorobenzene;prop-2-ynoic acid.
What is the SMILES notation for chlorobenzene;prop-2-ynoic acid?
The canonical SMILES for chlorobenzene;prop-2-ynoic acid is C#CC(=O)O.Clc1ccccc1.
What is the InChIKey of chlorobenzene;prop-2-ynoic acid?
The InChIKey is HHHUUPAAIGPYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl.C3H2O2/c7-6-4-2-1-3-5-6;1-2-3(4)5/h1-5H;1H,(H,4,5).
What are the key properties of chlorobenzene;prop-2-ynoic acid?
chlorobenzene;prop-2-ynoic acid has a molecular weight of 182.61 g/mol, XLogP of 2.04, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for chlorobenzene;prop-2-ynoic acid is sourced from PubChem (CID 158479227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).