4-[(E)-[(2,4-dimethylphenyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol

C16H17N3O4 — CID 135608137

IUPAC4-[(E)-[(2,4-dimethylphenyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol
SMILESCOc1cc(/C=N/Nc2ccc(C)cc2C)cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H17N3O4/c1-10-4-5-13(11(2)6-10)18-17-9-12-7-14(19(21)22)16(20)15(8-12)23-3/h4-9,18,20H,1-3H3/b17-9+
InChIKeyYRBFZJSFHMMBJH-RQZCQDPDSA-N
MW315.33 g/mol
LogP3.37
Rot. Bonds5

About 4-[(E)-[(2,4-dimethylphenyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol

4-[(E)-[(2,4-dimethylphenyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol (PubChem CID 135608137) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 4-[(E)-[(2,4-dimethylphenyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol.

Molecular Properties

Compound Name4-[(E)-[(2,4-dimethylphenyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol
PubChem CID135608137
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name4-[(E)-[(2,4-dimethylphenyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol
SMILESCOc1cc(/C=N/Nc2ccc(C)cc2C)cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H17N3O4/c1-10-4-5-13(11(2)6-10)18-17-9-12-7-14(19(21)22)16(20)15(8-12)23-3/h4-9,18,20H,1-3H3/b17-9+
InChIKeyYRBFZJSFHMMBJH-RQZCQDPDSA-N
XLogP3.37
TPSA96.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

4-[[(2,4-dimethylphenyl)hydrazinylidene]methyl]-2,6-dimethoxyphenol
CID 4521034
4-[(E)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol
CID 135622238
4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,6-dimethoxyphenol
CID 3525992
2-methoxy-4-[(4-methylphenyl)iminomethyl]-6-nitrophenol
CID 135851114
4-[[(3-chlorophenyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol
CID 4965646
4-[(Z)-[(3-chlorophenyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol
CID 135593942
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide
CID 136873511
N-(3,4-dimethylphenyl)-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]oxamide
CID 135813828
N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-[(4-methylphenyl)methyl]oxamide
CID 135813872
1-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea
CID 135552116
4-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 135852510
N,N-diethyl-4-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135599024

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(2,4-dimethylphenyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol?
The IUPAC name of 4-[(E)-[(2,4-dimethylphenyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol (CID 135608137) is 4-[(E)-[(2,4-dimethylphenyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol.
What is the SMILES notation for 4-[(E)-[(2,4-dimethylphenyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol?
The canonical SMILES for 4-[(E)-[(2,4-dimethylphenyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol is COc1cc(/C=N/Nc2ccc(C)cc2C)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-[(E)-[(2,4-dimethylphenyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol?
The InChIKey is YRBFZJSFHMMBJH-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-10-4-5-13(11(2)6-10)18-17-9-12-7-14(19(21)22)16(20)15(8-12)23-3/h4-9,18,20H,1-3H3/b17-9+.
What are the key properties of 4-[(E)-[(2,4-dimethylphenyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol?
4-[(E)-[(2,4-dimethylphenyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol has a molecular weight of 315.33 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(2,4-dimethylphenyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol is sourced from PubChem (CID 135608137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).