4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]benzene-1,3-diol

C13H17N3O2 — CID 135501984

IUPAC4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]benzene-1,3-diol
SMILESOc1ccc(/C=N/NC2=NCCCCC2)c(O)c1
InChIInChI=1S/C13H17N3O2/c17-11-6-5-10(12(18)8-11)9-15-16-13-4-2-1-3-7-14-13/h5-6,8-9,17-18H,1-4,7H2,(H,14,16)/b15-9+
InChIKeyRQPWSMAAULZNTD-OQLLNIDSSA-N
MW247.30 g/mol
LogP1.99
Rot. Bonds2

About 4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]benzene-1,3-diol

4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]benzene-1,3-diol (PubChem CID 135501984) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]benzene-1,3-diol
PubChem CID135501984
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]benzene-1,3-diol
SMILESOc1ccc(/C=N/NC2=NCCCCC2)c(O)c1
InChIInChI=1S/C13H17N3O2/c17-11-6-5-10(12(18)8-11)9-15-16-13-4-2-1-3-7-14-13/h5-6,8-9,17-18H,1-4,7H2,(H,14,16)/b15-9+
InChIKeyRQPWSMAAULZNTD-OQLLNIDSSA-N
XLogP1.99
TPSA77.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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 4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]benzene-1,3-diol?
The IUPAC name of 4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]benzene-1,3-diol (CID 135501984) is 4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]benzene-1,3-diol is Oc1ccc(/C=N/NC2=NCCCCC2)c(O)c1.
What is the InChIKey of 4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]benzene-1,3-diol?
The InChIKey is RQPWSMAAULZNTD-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H17N3O2/c17-11-6-5-10(12(18)8-11)9-15-16-13-4-2-1-3-7-14-13/h5-6,8-9,17-18H,1-4,7H2,(H,14,16)/b15-9+.
What are the key properties of 4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]benzene-1,3-diol?
4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]benzene-1,3-diol has a molecular weight of 247.30 g/mol, XLogP of 1.99, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]benzene-1,3-diol is sourced from PubChem (CID 135501984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).