2-[(E)-[(4-chlorophenyl)methylhydrazinylidene]methyl]-4-nitrophenol

C14H12ClN3O3 — CID 171979038

IUPAC2-[(E)-[(4-chlorophenyl)methylhydrazinylidene]methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C14H12ClN3O3/c15-12-3-1-10(2-4-12)8-16-17-9-11-7-13(18(20)21)5-6-14(11)19/h1-7,9,16,19H,8H2/b17-9+
InChIKeyNKGXDFSCHCRNEK-RQZCQDPDSA-N
MW305.72 g/mol
LogP3.08
Rot. Bonds5

About 2-[(E)-[(4-chlorophenyl)methylhydrazinylidene]methyl]-4-nitrophenol

2-[(E)-[(4-chlorophenyl)methylhydrazinylidene]methyl]-4-nitrophenol (PubChem CID 171979038) has the molecular formula C14H12ClN3O3 and a molecular weight of 305.72 g/mol. Its IUPAC name is 2-[(E)-[(4-chlorophenyl)methylhydrazinylidene]methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[(E)-[(4-chlorophenyl)methylhydrazinylidene]methyl]-4-nitrophenol
PubChem CID171979038
Molecular FormulaC14H12ClN3O3
Molecular Weight305.72 g/mol
Exact Mass305.06
IUPAC Name2-[(E)-[(4-chlorophenyl)methylhydrazinylidene]methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C14H12ClN3O3/c15-12-3-1-10(2-4-12)8-16-17-9-11-7-13(18(20)21)5-6-14(11)19/h1-7,9,16,19H,8H2/b17-9+
InChIKeyNKGXDFSCHCRNEK-RQZCQDPDSA-N
XLogP3.08
TPSA87.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(4-chlorophenyl)methylhydrazinylidene]methyl]-4-nitrophenol?
The IUPAC name of 2-[(E)-[(4-chlorophenyl)methylhydrazinylidene]methyl]-4-nitrophenol (CID 171979038) is 2-[(E)-[(4-chlorophenyl)methylhydrazinylidene]methyl]-4-nitrophenol.
What is the SMILES notation for 2-[(E)-[(4-chlorophenyl)methylhydrazinylidene]methyl]-4-nitrophenol?
The canonical SMILES for 2-[(E)-[(4-chlorophenyl)methylhydrazinylidene]methyl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(/C=N/NCc2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[(E)-[(4-chlorophenyl)methylhydrazinylidene]methyl]-4-nitrophenol?
The InChIKey is NKGXDFSCHCRNEK-RQZCQDPDSA-N. The full InChI is InChI=1S/C14H12ClN3O3/c15-12-3-1-10(2-4-12)8-16-17-9-11-7-13(18(20)21)5-6-14(11)19/h1-7,9,16,19H,8H2/b17-9+.
What are the key properties of 2-[(E)-[(4-chlorophenyl)methylhydrazinylidene]methyl]-4-nitrophenol?
2-[(E)-[(4-chlorophenyl)methylhydrazinylidene]methyl]-4-nitrophenol has a molecular weight of 305.72 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(4-chlorophenyl)methylhydrazinylidene]methyl]-4-nitrophenol is sourced from PubChem (CID 171979038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).