2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol

C13H17N3O — CID 135512402

IUPAC2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol
SMILESOc1ccccc1/C=N/NC1=NCCCCC1
InChIInChI=1S/C13H17N3O/c17-12-7-4-3-6-11(12)10-15-16-13-8-2-1-5-9-14-13/h3-4,6-7,10,17H,1-2,5,8-9H2,(H,14,16)/b15-10+
InChIKeyONWLHEBUBNCKHN-XNTDXEJSSA-N
MW231.30 g/mol
LogP2.29
Rot. Bonds2

About 2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol

2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol (PubChem CID 135512402) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol.

Molecular Properties

Compound Name2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol
PubChem CID135512402
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol
SMILESOc1ccccc1/C=N/NC1=NCCCCC1
InChIInChI=1S/C13H17N3O/c17-12-7-4-3-6-11(12)10-15-16-13-8-2-1-5-9-14-13/h3-4,6-7,10,17H,1-2,5,8-9H2,(H,14,16)/b15-10+
InChIKeyONWLHEBUBNCKHN-XNTDXEJSSA-N
XLogP2.29
TPSA56.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol?
The IUPAC name of 2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol (CID 135512402) is 2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol.
What is the SMILES notation for 2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol?
The canonical SMILES for 2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol is Oc1ccccc1/C=N/NC1=NCCCCC1.
What is the InChIKey of 2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol?
The InChIKey is ONWLHEBUBNCKHN-XNTDXEJSSA-N. The full InChI is InChI=1S/C13H17N3O/c17-12-7-4-3-6-11(12)10-15-16-13-8-2-1-5-9-14-13/h3-4,6-7,10,17H,1-2,5,8-9H2,(H,14,16)/b15-10+.
What are the key properties of 2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol?
2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol has a molecular weight of 231.30 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol is sourced from PubChem (CID 135512402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).