3,5,6-trichloro-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]pyridin-2-amine

C13H8Cl4N4O2 — CID 7987802

IUPAC3,5,6-trichloro-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]pyridin-2-amine
SMILESC/C(=N/Nc1nc(Cl)c(Cl)cc1Cl)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8Cl4N4O2/c1-6(7-2-3-8(14)11(4-7)21(22)23)19-20-13-10(16)5-9(15)12(17)18-13/h2-5H,1H3,(H,18,20)/b19-6-
InChIKeyVMCODEHCRBCMHR-SWNXQHNESA-N
MW394.05 g/mol
LogP5.44
Rot. Bonds4

About 3,5,6-trichloro-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]pyridin-2-amine

3,5,6-trichloro-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]pyridin-2-amine (PubChem CID 7987802) has the molecular formula C13H8Cl4N4O2 and a molecular weight of 394.05 g/mol. Its IUPAC name is 3,5,6-trichloro-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]pyridin-2-amine.

Molecular Properties

Compound Name3,5,6-trichloro-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]pyridin-2-amine
PubChem CID7987802
Molecular FormulaC13H8Cl4N4O2
Molecular Weight394.05 g/mol
Exact Mass391.94
IUPAC Name3,5,6-trichloro-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]pyridin-2-amine
SMILESC/C(=N/Nc1nc(Cl)c(Cl)cc1Cl)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8Cl4N4O2/c1-6(7-2-3-8(14)11(4-7)21(22)23)19-20-13-10(16)5-9(15)12(17)18-13/h2-5H,1H3,(H,18,20)/b19-6-
InChIKeyVMCODEHCRBCMHR-SWNXQHNESA-N
XLogP5.44
TPSA80.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.05
LogP ≤ 55.44
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5,6-trichloro-N-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]pyridin-2-amine
CID 96996132
N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9409386
2-chloro-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]benzamide
CID 7937156
4-chloro-N-[1-(4-chlorophenyl)ethylideneamino]-3-nitrobenzamide
CID 3407766
1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-propan-2-ylthiourea
CID 4041828
4-chloro-N-[1-(4-methylphenyl)ethylideneamino]-3-nitrobenzamide
CID 905379
N-(butan-2-ylideneamino)-4-chloro-3-nitrobenzamide
CID 923552
N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-2-(4-fluorophenyl)acetamide
CID 7428724
2-(4-bromophenyl)-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]acetamide
CID 27524668
4-chloro-2-[(E)-C-methyl-N-[(3,5,6-trichloro-2-pyridinyl)amino]carbonimidoyl]phenol
CID 135582466
N-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 4135211
1-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-(2-fluorophenyl)thiourea
CID 7933632

Frequently Asked Questions

What is the IUPAC name of 3,5,6-trichloro-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]pyridin-2-amine?
The IUPAC name of 3,5,6-trichloro-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]pyridin-2-amine (CID 7987802) is 3,5,6-trichloro-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]pyridin-2-amine.
What is the SMILES notation for 3,5,6-trichloro-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]pyridin-2-amine?
The canonical SMILES for 3,5,6-trichloro-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]pyridin-2-amine is C/C(=N/Nc1nc(Cl)c(Cl)cc1Cl)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3,5,6-trichloro-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]pyridin-2-amine?
The InChIKey is VMCODEHCRBCMHR-SWNXQHNESA-N. The full InChI is InChI=1S/C13H8Cl4N4O2/c1-6(7-2-3-8(14)11(4-7)21(22)23)19-20-13-10(16)5-9(15)12(17)18-13/h2-5H,1H3,(H,18,20)/b19-6-.
What are the key properties of 3,5,6-trichloro-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]pyridin-2-amine?
3,5,6-trichloro-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]pyridin-2-amine has a molecular weight of 394.05 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trichloro-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]pyridin-2-amine is sourced from PubChem (CID 7987802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).