3-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid

C10H5ClF3NO4 — CID 154391342

IUPAC3-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(Cl)c(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H5ClF3NO4/c11-7-3-5(1-2-9(16)17)8(15(18)19)4-6(7)10(12,13)14/h1-4H,(H,16,17)
InChIKeyNXAMICHUERZKPI-UHFFFAOYSA-N
MW295.60 g/mol
LogP3.36
Rot. Bonds3

About 3-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid

3-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 154391342) has the molecular formula C10H5ClF3NO4 and a molecular weight of 295.60 g/mol. Its IUPAC name is 3-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID154391342
Molecular FormulaC10H5ClF3NO4
Molecular Weight295.60 g/mol
Exact Mass294.99
IUPAC Name3-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(Cl)c(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H5ClF3NO4/c11-7-3-5(1-2-9(16)17)8(15(18)19)4-6(7)10(12,13)14/h1-4H,(H,16,17)
InChIKeyNXAMICHUERZKPI-UHFFFAOYSA-N
XLogP3.36
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.60
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 171000296
(Z)-3-(5-chloro-2-nitrophenyl)prop-2-enoic acid
CID 97115039
3-(5-chloro-2-nitrophenyl)prop-2-enoic acid
CID 602317
1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene
CID 58919797
(E)-3-[4,5-bis(hydroxymethyl)-2-nitrophenyl]prop-2-enoic acid
CID 59584488
(E)-3-(3-nitronaphthalen-2-yl)prop-2-enoic acid
CID 58683730
methyl 3-(4,5-dichloro-2-nitrophenyl)prop-2-enoate
CID 54411754
1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]azetidine-3-carboxylic acid
CID 122064566
(E)-3-(2-chloro-4-nitrophenyl)prop-2-enoic acid
CID 5381990
2-chloro-5-nitro-4-(trifluoromethyl)benzoic acid
CID 178201491
3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enoic acid
CID 169460868
(E)-3-(4-cyano-5-formyl-2-nitrophenyl)prop-2-enoic acid
CID 171018271

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 154391342) is 3-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid is O=C(O)C=Cc1cc(Cl)c(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 3-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is NXAMICHUERZKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF3NO4/c11-7-3-5(1-2-9(16)17)8(15(18)19)4-6(7)10(12,13)14/h1-4H,(H,16,17).
What are the key properties of 3-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid?
3-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 295.60 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 154391342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).