2,3,3-trichloroprop-2-enoic acid

C3HCl3O2 — CID 16742

IUPAC2,3,3-trichloroprop-2-enoic acid
SMILESO=C(O)C(Cl)=C(Cl)Cl
InChIInChI=1S/C3HCl3O2/c4-1(2(5)6)3(7)8/h(H,7,8)
InChIKeyWMUBNWIGNSIRDH-UHFFFAOYSA-N
MW175.40 g/mol
LogP1.96
Rot. Bonds1

About 2,3,3-trichloroprop-2-enoic acid

2,3,3-trichloroprop-2-enoic acid (PubChem CID 16742) has the molecular formula C3HCl3O2 and a molecular weight of 175.40 g/mol. Its IUPAC name is 2,3,3-trichloroprop-2-enoic acid.

Molecular Properties

Compound Name2,3,3-trichloroprop-2-enoic acid
PubChem CID16742
Molecular FormulaC3HCl3O2
Molecular Weight175.40 g/mol
Exact Mass173.90
IUPAC Name2,3,3-trichloroprop-2-enoic acid
SMILESO=C(O)C(Cl)=C(Cl)Cl
InChIInChI=1S/C3HCl3O2/c4-1(2(5)6)3(7)8/h(H,7,8)
InChIKeyWMUBNWIGNSIRDH-UHFFFAOYSA-N
XLogP1.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.40
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,4,4-trichloro-2-(dichloromethylidene)but-3-enoic acid
CID 3388784
(E)-4-amino-2,3-dichloro-4-oxobut-2-enoic acid
CID 21450979
(E)-2,3-dichloro-4-hydroxybut-2-enoic acid
CID 175402057
(Z)-2-chloro-3-(dichloromethyl)but-2-enedioic acid
CID 3034284
2-chloro-3-hydroxypent-2-enoic acid
CID 134274549
1,1,2,3,4,4-hexachlorobuta-1,3-diene;hydrochloride
CID 157094529
bis(carbonochloridic acid);sulfane
CID 172835301
(2Z,4Z)-2-chloro-3-hydroxyhexa-2,4-dienedioic acid
CID 126961002
(Z)-4-(2-carbamoylhydrazinyl)-2,3-dichlorobut-2-enoic acid
CID 92530778
2-chloroprop-2-enoic acid;gallane
CID 173230752
acetic acid;2-chloro-2-oxoacetic acid
CID 162320827
benzene;hexakis(carbonochloridic acid)
CID 23163830

Frequently Asked Questions

What is the IUPAC name of 2,3,3-trichloroprop-2-enoic acid?
The IUPAC name of 2,3,3-trichloroprop-2-enoic acid (CID 16742) is 2,3,3-trichloroprop-2-enoic acid.
What is the SMILES notation for 2,3,3-trichloroprop-2-enoic acid?
The canonical SMILES for 2,3,3-trichloroprop-2-enoic acid is O=C(O)C(Cl)=C(Cl)Cl.
What is the InChIKey of 2,3,3-trichloroprop-2-enoic acid?
The InChIKey is WMUBNWIGNSIRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HCl3O2/c4-1(2(5)6)3(7)8/h(H,7,8).
What are the key properties of 2,3,3-trichloroprop-2-enoic acid?
2,3,3-trichloroprop-2-enoic acid has a molecular weight of 175.40 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trichloroprop-2-enoic acid is sourced from PubChem (CID 16742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).