3,5,6-trichloro-4-[(2Z)-2-[[(1R)-cyclohex-3-en-1-yl]methylidene]hydrazinyl]pyridine-2-carboxylic acid

C13H12Cl3N3O2 — CID 7937240

IUPAC3,5,6-trichloro-4-[(2Z)-2-[[(1R)-cyclohex-3-en-1-yl]methylidene]hydrazinyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1nc(Cl)c(Cl)c(N/N=C\[C@H]2CC=CCC2)c1Cl
InChIInChI=1S/C13H12Cl3N3O2/c14-8-10(9(15)12(16)18-11(8)13(20)21)19-17-6-7-4-2-1-3-5-7/h1-2,6-7H,3-5H2,(H,18,19)(H,20,21)/b17-6-/t7-/m0/s1
InChIKeyZBUSBFJVHZTBHR-QVIJRHHCSA-N
MW348.62 g/mol
LogP4.49
Rot. Bonds4

About 3,5,6-trichloro-4-[(2Z)-2-[[(1R)-cyclohex-3-en-1-yl]methylidene]hydrazinyl]pyridine-2-carboxylic acid

3,5,6-trichloro-4-[(2Z)-2-[[(1R)-cyclohex-3-en-1-yl]methylidene]hydrazinyl]pyridine-2-carboxylic acid (PubChem CID 7937240) has the molecular formula C13H12Cl3N3O2 and a molecular weight of 348.62 g/mol. Its IUPAC name is 3,5,6-trichloro-4-[(2Z)-2-[[(1R)-cyclohex-3-en-1-yl]methylidene]hydrazinyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3,5,6-trichloro-4-[(2Z)-2-[[(1R)-cyclohex-3-en-1-yl]methylidene]hydrazinyl]pyridine-2-carboxylic acid
PubChem CID7937240
Molecular FormulaC13H12Cl3N3O2
Molecular Weight348.62 g/mol
Exact Mass347.00
IUPAC Name3,5,6-trichloro-4-[(2Z)-2-[[(1R)-cyclohex-3-en-1-yl]methylidene]hydrazinyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1nc(Cl)c(Cl)c(N/N=C\[C@H]2CC=CCC2)c1Cl
InChIInChI=1S/C13H12Cl3N3O2/c14-8-10(9(15)12(16)18-11(8)13(20)21)19-17-6-7-4-2-1-3-5-7/h1-2,6-7H,3-5H2,(H,18,19)(H,20,21)/b17-6-/t7-/m0/s1
InChIKeyZBUSBFJVHZTBHR-QVIJRHHCSA-N
XLogP4.49
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.62
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 3,5,6-trichloro-4-[(2Z)-2-[[(1R)-cyclohex-3-en-1-yl]methylidene]hydrazinyl]pyridine-2-carboxylic acid?
The IUPAC name of 3,5,6-trichloro-4-[(2Z)-2-[[(1R)-cyclohex-3-en-1-yl]methylidene]hydrazinyl]pyridine-2-carboxylic acid (CID 7937240) is 3,5,6-trichloro-4-[(2Z)-2-[[(1R)-cyclohex-3-en-1-yl]methylidene]hydrazinyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3,5,6-trichloro-4-[(2Z)-2-[[(1R)-cyclohex-3-en-1-yl]methylidene]hydrazinyl]pyridine-2-carboxylic acid?
The canonical SMILES for 3,5,6-trichloro-4-[(2Z)-2-[[(1R)-cyclohex-3-en-1-yl]methylidene]hydrazinyl]pyridine-2-carboxylic acid is O=C(O)c1nc(Cl)c(Cl)c(N/N=C\[C@H]2CC=CCC2)c1Cl.
What is the InChIKey of 3,5,6-trichloro-4-[(2Z)-2-[[(1R)-cyclohex-3-en-1-yl]methylidene]hydrazinyl]pyridine-2-carboxylic acid?
The InChIKey is ZBUSBFJVHZTBHR-QVIJRHHCSA-N. The full InChI is InChI=1S/C13H12Cl3N3O2/c14-8-10(9(15)12(16)18-11(8)13(20)21)19-17-6-7-4-2-1-3-5-7/h1-2,6-7H,3-5H2,(H,18,19)(H,20,21)/b17-6-/t7-/m0/s1.
What are the key properties of 3,5,6-trichloro-4-[(2Z)-2-[[(1R)-cyclohex-3-en-1-yl]methylidene]hydrazinyl]pyridine-2-carboxylic acid?
3,5,6-trichloro-4-[(2Z)-2-[[(1R)-cyclohex-3-en-1-yl]methylidene]hydrazinyl]pyridine-2-carboxylic acid has a molecular weight of 348.62 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trichloro-4-[(2Z)-2-[[(1R)-cyclohex-3-en-1-yl]methylidene]hydrazinyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 7937240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).