(E)-2-cyano-3-(2,3,5-trichlorophenyl)prop-2-enoic acid

C10H4Cl3NO2 — CID 67417367

IUPAC(E)-2-cyano-3-(2,3,5-trichlorophenyl)prop-2-enoic acid
SMILESN#C/C(=C\c1cc(Cl)cc(Cl)c1Cl)C(=O)O
InChIInChI=1S/C10H4Cl3NO2/c11-7-2-5(9(13)8(12)3-7)1-6(4-14)10(15)16/h1-3H,(H,15,16)/b6-1+
InChIKeyHPCIQULPNPNOTC-LZCJLJQNSA-N
MW276.51 g/mol
LogP3.64
Rot. Bonds2

About (E)-2-cyano-3-(2,3,5-trichlorophenyl)prop-2-enoic acid

(E)-2-cyano-3-(2,3,5-trichlorophenyl)prop-2-enoic acid (PubChem CID 67417367) has the molecular formula C10H4Cl3NO2 and a molecular weight of 276.51 g/mol. Its IUPAC name is (E)-2-cyano-3-(2,3,5-trichlorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-(2,3,5-trichlorophenyl)prop-2-enoic acid
PubChem CID67417367
Molecular FormulaC10H4Cl3NO2
Molecular Weight276.51 g/mol
Exact Mass274.93
IUPAC Name(E)-2-cyano-3-(2,3,5-trichlorophenyl)prop-2-enoic acid
SMILESN#C/C(=C\c1cc(Cl)cc(Cl)c1Cl)C(=O)O
InChIInChI=1S/C10H4Cl3NO2/c11-7-2-5(9(13)8(12)3-7)1-6(4-14)10(15)16/h1-3H,(H,15,16)/b6-1+
InChIKeyHPCIQULPNPNOTC-LZCJLJQNSA-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_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyanoprop-2-enoic acid
CID 22683222
2-cyano-3-(2,3,4-trichlorophenyl)prop-2-enoic acid
CID 78054740
(E)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoic acid
CID 43312521
3-[5-chloro-2-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 20985693
(E)-3-(5-chloro-1H-indol-3-yl)-2-cyanoprop-2-enoic acid
CID 19772755
2-[(2,4-dichlorophenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 47241595
(E)-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enoic acid
CID 131498816
(E)-2-cyano-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoic acid
CID 87390668
(E)-N-(4-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-hydroxyphenyl)prop-2-enamide
CID 1494373
3-[5-chloro-2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 20990955
(Z)-3-[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 42297527
2-cyano-3-(2,4-dichlorophenyl)prop-2-enethioamide
CID 2737937

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2,3,5-trichlorophenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-(2,3,5-trichlorophenyl)prop-2-enoic acid (CID 67417367) is (E)-2-cyano-3-(2,3,5-trichlorophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-(2,3,5-trichlorophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-(2,3,5-trichlorophenyl)prop-2-enoic acid is N#C/C(=C\c1cc(Cl)cc(Cl)c1Cl)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-(2,3,5-trichlorophenyl)prop-2-enoic acid?
The InChIKey is HPCIQULPNPNOTC-LZCJLJQNSA-N. The full InChI is InChI=1S/C10H4Cl3NO2/c11-7-2-5(9(13)8(12)3-7)1-6(4-14)10(15)16/h1-3H,(H,15,16)/b6-1+.
What are the key properties of (E)-2-cyano-3-(2,3,5-trichlorophenyl)prop-2-enoic acid?
(E)-2-cyano-3-(2,3,5-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 (E)-2-cyano-3-(2,3,5-trichlorophenyl)prop-2-enoic acid is sourced from PubChem (CID 67417367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).