2-cyano-3-(2,3,4-trichlorophenyl)prop-2-enoic acid

C10H4Cl3NO2 — CID 78054740

IUPAC2-cyano-3-(2,3,4-trichlorophenyl)prop-2-enoic acid
SMILESN#CC(=Cc1ccc(Cl)c(Cl)c1Cl)C(=O)O
InChIInChI=1S/C10H4Cl3NO2/c11-7-2-1-5(8(12)9(7)13)3-6(4-14)10(15)16/h1-3H,(H,15,16)
InChIKeyPNGUBMPAYMBMFM-UHFFFAOYSA-N
MW276.51 g/mol
LogP3.64
Rot. Bonds2

About 2-cyano-3-(2,3,4-trichlorophenyl)prop-2-enoic acid

2-cyano-3-(2,3,4-trichlorophenyl)prop-2-enoic acid (PubChem CID 78054740) has the molecular formula C10H4Cl3NO2 and a molecular weight of 276.51 g/mol. Its IUPAC name is 2-cyano-3-(2,3,4-trichlorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-(2,3,4-trichlorophenyl)prop-2-enoic acid
PubChem CID78054740
Molecular FormulaC10H4Cl3NO2
Molecular Weight276.51 g/mol
Exact Mass274.93
IUPAC Name2-cyano-3-(2,3,4-trichlorophenyl)prop-2-enoic acid
SMILESN#CC(=Cc1ccc(Cl)c(Cl)c1Cl)C(=O)O
InChIInChI=1S/C10H4Cl3NO2/c11-7-2-1-5(8(12)9(7)13)3-6(4-14)10(15)16/h1-3H,(H,15,16)
InChIKeyPNGUBMPAYMBMFM-UHFFFAOYSA-N
XLogP3.64
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.51
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(2,3,4-trichlorophenyl)prop-2-enoic acid?
The IUPAC name of 2-cyano-3-(2,3,4-trichlorophenyl)prop-2-enoic acid (CID 78054740) is 2-cyano-3-(2,3,4-trichlorophenyl)prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-(2,3,4-trichlorophenyl)prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-(2,3,4-trichlorophenyl)prop-2-enoic acid is N#CC(=Cc1ccc(Cl)c(Cl)c1Cl)C(=O)O.
What is the InChIKey of 2-cyano-3-(2,3,4-trichlorophenyl)prop-2-enoic acid?
The InChIKey is PNGUBMPAYMBMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Cl3NO2/c11-7-2-1-5(8(12)9(7)13)3-6(4-14)10(15)16/h1-3H,(H,15,16).
What are the key properties of 2-cyano-3-(2,3,4-trichlorophenyl)prop-2-enoic acid?
2-cyano-3-(2,3,4-trichlorophenyl)prop-2-enoic acid has a molecular weight of 276.51 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(2,3,4-trichlorophenyl)prop-2-enoic acid is sourced from PubChem (CID 78054740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).