methyl 4-[[(3,5,6-trichloro-2-pyridinyl)hydrazinylidene]methyl]benzoate

C14H10Cl3N3O2 — CID 4002344

IUPACmethyl 4-[[(3,5,6-trichloro-2-pyridinyl)hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=NNc2nc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C14H10Cl3N3O2/c1-22-14(21)9-4-2-8(3-5-9)7-18-20-13-11(16)6-10(15)12(17)19-13/h2-7H,1H3,(H,19,20)
InChIKeyQWZPECBUBXCPMI-UHFFFAOYSA-N
MW358.61 g/mol
LogP4.27
Rot. Bonds4

About methyl 4-[[(3,5,6-trichloro-2-pyridinyl)hydrazinylidene]methyl]benzoate

methyl 4-[[(3,5,6-trichloro-2-pyridinyl)hydrazinylidene]methyl]benzoate (PubChem CID 4002344) has the molecular formula C14H10Cl3N3O2 and a molecular weight of 358.61 g/mol. Its IUPAC name is methyl 4-[[(3,5,6-trichloro-2-pyridinyl)hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3,5,6-trichloro-2-pyridinyl)hydrazinylidene]methyl]benzoate
PubChem CID4002344
Molecular FormulaC14H10Cl3N3O2
Molecular Weight358.61 g/mol
Exact Mass356.98
IUPAC Namemethyl 4-[[(3,5,6-trichloro-2-pyridinyl)hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=NNc2nc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C14H10Cl3N3O2/c1-22-14(21)9-4-2-8(3-5-9)7-18-20-13-11(16)6-10(15)12(17)19-13/h2-7H,1H3,(H,19,20)
InChIKeyQWZPECBUBXCPMI-UHFFFAOYSA-N
XLogP4.27
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.61
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(Z)-[(3,4-dichlorophenyl)hydrazinylidene]methyl]benzoate
CID 8001515
methyl 4-[(E)-[(3-chloroquinoxalin-2-yl)hydrazinylidene]methyl]benzoate
CID 56725889
3,5,6-trichloro-N-[(3,5-dimethoxyphenyl)methylideneamino]pyridin-2-amine
CID 4237377
3,5,6-trichloro-N-[(4-phenylmethoxyphenyl)methylideneamino]pyridin-2-amine
CID 5207019
methyl 4-[[(2,3,5,6-tetrafluorophenyl)hydrazinylidene]methyl]benzoate
CID 3659610
methyl 4-[(E)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate
CID 5341566
methyl 4-[5-[(2Z)-2-benzylidenehydrazinyl]-2H-triazol-4-yl]benzoate
CID 11759049
methyl 4-[[[4-[[(4-methoxycarbonylphenyl)methylideneamino]carbamoyl]phenyl]hydrazinylidene]methyl]benzoate
CID 4090499
methyl 4-[[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]benzoate
CID 3281330
methyl 4-[(E)-[(5-chloro-6-oxo-1H-pyridazin-4-yl)hydrazinylidene]methyl]benzoate
CID 110337939
methyl 4-[(E)-[(4-cyanophenyl)hydrazinylidene]methyl]benzoate
CID 46915929
methyl 4-[(E)-[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzoate
CID 46227453

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3,5,6-trichloro-2-pyridinyl)hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 4-[[(3,5,6-trichloro-2-pyridinyl)hydrazinylidene]methyl]benzoate (CID 4002344) is methyl 4-[[(3,5,6-trichloro-2-pyridinyl)hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(3,5,6-trichloro-2-pyridinyl)hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[[(3,5,6-trichloro-2-pyridinyl)hydrazinylidene]methyl]benzoate is COC(=O)c1ccc(C=NNc2nc(Cl)c(Cl)cc2Cl)cc1.
What is the InChIKey of methyl 4-[[(3,5,6-trichloro-2-pyridinyl)hydrazinylidene]methyl]benzoate?
The InChIKey is QWZPECBUBXCPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl3N3O2/c1-22-14(21)9-4-2-8(3-5-9)7-18-20-13-11(16)6-10(15)12(17)19-13/h2-7H,1H3,(H,19,20).
What are the key properties of methyl 4-[[(3,5,6-trichloro-2-pyridinyl)hydrazinylidene]methyl]benzoate?
methyl 4-[[(3,5,6-trichloro-2-pyridinyl)hydrazinylidene]methyl]benzoate has a molecular weight of 358.61 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3,5,6-trichloro-2-pyridinyl)hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 4002344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).