4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-2-methoxy-6-nitrophenol

C11H8F7N3O4 — CID 137174117

IUPAC4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-2-methoxy-6-nitrophenol
SMILESCOc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc([N+](=O)[O-])c1O
InChIInChI=1S/C11H8F7N3O4/c1-25-7-3-5(2-6(8(7)22)21(23)24)4-19-20-11(17,18)9(12,13)10(14,15)16/h2-4,20,22H,1H3/b19-4+
InChIKeyTTXJTVSBRDZWHL-RMOCHZDMSA-N
MW379.19 g/mol
LogP3.02
Rot. Bonds6

About 4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-2-methoxy-6-nitrophenol

4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-2-methoxy-6-nitrophenol (PubChem CID 137174117) has the molecular formula C11H8F7N3O4 and a molecular weight of 379.19 g/mol. Its IUPAC name is 4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-2-methoxy-6-nitrophenol.

Molecular Properties

Compound Name4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-2-methoxy-6-nitrophenol
PubChem CID137174117
Molecular FormulaC11H8F7N3O4
Molecular Weight379.19 g/mol
Exact Mass379.04
IUPAC Name4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-2-methoxy-6-nitrophenol
SMILESCOc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc([N+](=O)[O-])c1O
InChIInChI=1S/C11H8F7N3O4/c1-25-7-3-5(2-6(8(7)22)21(23)24)4-19-20-11(17,18)9(12,13)10(14,15)16/h2-4,20,22H,1H3/b19-4+
InChIKeyTTXJTVSBRDZWHL-RMOCHZDMSA-N
XLogP3.02
TPSA96.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.19
LogP ≤ 53.02
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': 'N-C-halo', '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

N'-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-propan-2-yloxamide
CID 135813833
4-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 135852510
4-[(Z)-[(3-chlorophenyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol
CID 135593942
4-[(E)-[(2,4-dimethylphenyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol
CID 135608137
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-nitrobenzamide
CID 136844919
4-[(E)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol
CID 135622238
4-[[(3-chlorophenyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol
CID 4965646
2-fluoro-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 135583258
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide
CID 136873511
N-cyclopropyl-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]oxamide
CID 135813870
1-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea
CID 135552116
2-(4-tert-butylphenyl)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 137079031

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-2-methoxy-6-nitrophenol?
The IUPAC name of 4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-2-methoxy-6-nitrophenol (CID 137174117) is 4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-2-methoxy-6-nitrophenol.
What is the SMILES notation for 4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-2-methoxy-6-nitrophenol?
The canonical SMILES for 4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-2-methoxy-6-nitrophenol is COc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-2-methoxy-6-nitrophenol?
The InChIKey is TTXJTVSBRDZWHL-RMOCHZDMSA-N. The full InChI is InChI=1S/C11H8F7N3O4/c1-25-7-3-5(2-6(8(7)22)21(23)24)4-19-20-11(17,18)9(12,13)10(14,15)16/h2-4,20,22H,1H3/b19-4+.
What are the key properties of 4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-2-methoxy-6-nitrophenol?
4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-2-methoxy-6-nitrophenol has a molecular weight of 379.19 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-2-methoxy-6-nitrophenol is sourced from PubChem (CID 137174117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).