2,3-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]but-2-enoic acid

C10H5Cl3F3N3O2 — CID 1489605

IUPAC2,3-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]but-2-enoic acid
SMILESO=C(O)C(Cl)=C(Cl)C=NNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H5Cl3F3N3O2/c11-5-1-4(10(14,15)16)2-17-8(5)19-18-3-6(12)7(13)9(20)21/h1-3H,(H,17,19)(H,20,21)
InChIKeyPEBHUEXAFKFJHK-UHFFFAOYSA-N
MW362.52 g/mol
LogP3.93
Rot. Bonds4

About 2,3-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]but-2-enoic acid

2,3-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]but-2-enoic acid (PubChem CID 1489605) has the molecular formula C10H5Cl3F3N3O2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 2,3-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]but-2-enoic acid.

Molecular Properties

Compound Name2,3-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]but-2-enoic acid
PubChem CID1489605
Molecular FormulaC10H5Cl3F3N3O2
Molecular Weight362.52 g/mol
Exact Mass360.94
IUPAC Name2,3-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]but-2-enoic acid
SMILESO=C(O)C(Cl)=C(Cl)C=NNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H5Cl3F3N3O2/c11-5-1-4(10(14,15)16)2-17-8(5)19-18-3-6(12)7(13)9(20)21/h1-3H,(H,17,19)(H,20,21)
InChIKeyPEBHUEXAFKFJHK-UHFFFAOYSA-N
XLogP3.93
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]but-2-enoic acid?
The IUPAC name of 2,3-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]but-2-enoic acid (CID 1489605) is 2,3-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]but-2-enoic acid.
What is the SMILES notation for 2,3-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]but-2-enoic acid?
The canonical SMILES for 2,3-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]but-2-enoic acid is O=C(O)C(Cl)=C(Cl)C=NNc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2,3-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]but-2-enoic acid?
The InChIKey is PEBHUEXAFKFJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl3F3N3O2/c11-5-1-4(10(14,15)16)2-17-8(5)19-18-3-6(12)7(13)9(20)21/h1-3H,(H,17,19)(H,20,21).
What are the key properties of 2,3-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]but-2-enoic acid?
2,3-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]but-2-enoic acid has a molecular weight of 362.52 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]but-2-enoic acid is sourced from PubChem (CID 1489605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).