2,4-dichloro-6-[(E)-[[5-(4-nitrophenyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol

C17H11Cl2N5O3 — CID 135588478

IUPAC2,4-dichloro-6-[(E)-[[5-(4-nitrophenyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol
SMILESO=[N+]([O-])c1ccc(-c2cnc(N/N=C/c3cc(Cl)cc(Cl)c3O)nc2)cc1
InChIInChI=1S/C17H11Cl2N5O3/c18-13-5-11(16(25)15(19)6-13)9-22-23-17-20-7-12(8-21-17)10-1-3-14(4-2-10)24(26)27/h1-9,25H,(H,20,21,23)/b22-9+
InChIKeyPKNHLRONKCNNQA-LSFURLLWSA-N
MW404.21 g/mol
LogP4.51
Rot. Bonds5

About 2,4-dichloro-6-[(E)-[[5-(4-nitrophenyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol

2,4-dichloro-6-[(E)-[[5-(4-nitrophenyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 135588478) has the molecular formula C17H11Cl2N5O3 and a molecular weight of 404.21 g/mol. Its IUPAC name is 2,4-dichloro-6-[(E)-[[5-(4-nitrophenyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[(E)-[[5-(4-nitrophenyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol
PubChem CID135588478
Molecular FormulaC17H11Cl2N5O3
Molecular Weight404.21 g/mol
Exact Mass403.02
IUPAC Name2,4-dichloro-6-[(E)-[[5-(4-nitrophenyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol
SMILESO=[N+]([O-])c1ccc(-c2cnc(N/N=C/c3cc(Cl)cc(Cl)c3O)nc2)cc1
InChIInChI=1S/C17H11Cl2N5O3/c18-13-5-11(16(25)15(19)6-13)9-22-23-17-20-7-12(8-21-17)10-1-3-14(4-2-10)24(26)27/h1-9,25H,(H,20,21,23)/b22-9+
InChIKeyPKNHLRONKCNNQA-LSFURLLWSA-N
XLogP4.51
TPSA113.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.21
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

2,4-dichloro-6-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 5173716
2,4-dichloro-6-[[(2-nitrophenyl)hydrazinylidene]methyl]phenol
CID 3698846
4-[(2Z)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-5-nitrobenzene-1,2-dicarbonitrile
CID 136678563
2,4-dichloro-6-[(Z)-[methyl-(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 136897084
N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 136858172
N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 135623996
4-nitro-2-[(E)-[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]phenol
CID 135514277
N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-(2,4-dinitrophenyl)acetamide
CID 137118534
2-[(E)-[[4-(4-bromophenyl)-6-phenylpyrimidin-2-yl]hydrazinylidene]methyl]-4,6-dichlorophenol
CID 135421739
4-chloro-2-[[(4-methylphenyl)hydrazinylidene]methyl]-6-nitrophenol
CID 4195262
2-bromo-6-[(E)-[(2,4-dichlorophenyl)hydrazinylidene]methyl]-4-nitrophenol
CID 135615412
N-[(2-chloro-5-nitrophenyl)methylideneamino]-5-nitropyridin-2-amine
CID 3684648

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[(E)-[[5-(4-nitrophenyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol?
The IUPAC name of 2,4-dichloro-6-[(E)-[[5-(4-nitrophenyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol (CID 135588478) is 2,4-dichloro-6-[(E)-[[5-(4-nitrophenyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[(E)-[[5-(4-nitrophenyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[(E)-[[5-(4-nitrophenyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol is O=[N+]([O-])c1ccc(-c2cnc(N/N=C/c3cc(Cl)cc(Cl)c3O)nc2)cc1.
What is the InChIKey of 2,4-dichloro-6-[(E)-[[5-(4-nitrophenyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol?
The InChIKey is PKNHLRONKCNNQA-LSFURLLWSA-N. The full InChI is InChI=1S/C17H11Cl2N5O3/c18-13-5-11(16(25)15(19)6-13)9-22-23-17-20-7-12(8-21-17)10-1-3-14(4-2-10)24(26)27/h1-9,25H,(H,20,21,23)/b22-9+.
What are the key properties of 2,4-dichloro-6-[(E)-[[5-(4-nitrophenyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol?
2,4-dichloro-6-[(E)-[[5-(4-nitrophenyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol has a molecular weight of 404.21 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[(E)-[[5-(4-nitrophenyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 135588478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).