5-diazo-1,2-dihydrobenzo[h][3]benzoxepine-6,11-diol

C14H12N2O3 — CID 91436386

IUPAC5-diazo-1,2-dihydrobenzo[h][3]benzoxepine-6,11-diol
SMILES[N-]=[N+]=C1COCCc2c1c(O)c1ccccc1c2O
InChIInChI=1S/C14H12N2O3/c15-16-11-7-19-6-5-10-12(11)14(18)9-4-2-1-3-8(9)13(10)17/h1-4,17-18H,5-7H2
InChIKeyUNUBNANOKJYSRA-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.84
Rot. Bonds

About 5-diazo-1,2-dihydrobenzo[h][3]benzoxepine-6,11-diol

5-diazo-1,2-dihydrobenzo[h][3]benzoxepine-6,11-diol (PubChem CID 91436386) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 5-diazo-1,2-dihydrobenzo[h][3]benzoxepine-6,11-diol.

Molecular Properties

Compound Name5-diazo-1,2-dihydrobenzo[h][3]benzoxepine-6,11-diol
PubChem CID91436386
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name5-diazo-1,2-dihydrobenzo[h][3]benzoxepine-6,11-diol
SMILES[N-]=[N+]=C1COCCc2c1c(O)c1ccccc1c2O
InChIInChI=1S/C14H12N2O3/c15-16-11-7-19-6-5-10-12(11)14(18)9-4-2-1-3-8(9)13(10)17/h1-4,17-18H,5-7H2
InChIKeyUNUBNANOKJYSRA-UHFFFAOYSA-N
XLogP1.84
TPSA86.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-diazo-1,2-dihydrobenzo[h][3]benzoxepine-6,11-diol?
The IUPAC name of 5-diazo-1,2-dihydrobenzo[h][3]benzoxepine-6,11-diol (CID 91436386) is 5-diazo-1,2-dihydrobenzo[h][3]benzoxepine-6,11-diol.
What is the SMILES notation for 5-diazo-1,2-dihydrobenzo[h][3]benzoxepine-6,11-diol?
The canonical SMILES for 5-diazo-1,2-dihydrobenzo[h][3]benzoxepine-6,11-diol is [N-]=[N+]=C1COCCc2c1c(O)c1ccccc1c2O.
What is the InChIKey of 5-diazo-1,2-dihydrobenzo[h][3]benzoxepine-6,11-diol?
The InChIKey is UNUBNANOKJYSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3/c15-16-11-7-19-6-5-10-12(11)14(18)9-4-2-1-3-8(9)13(10)17/h1-4,17-18H,5-7H2.
What are the key properties of 5-diazo-1,2-dihydrobenzo[h][3]benzoxepine-6,11-diol?
5-diazo-1,2-dihydrobenzo[h][3]benzoxepine-6,11-diol has a molecular weight of 256.26 g/mol, XLogP of 1.84, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diazo-1,2-dihydrobenzo[h][3]benzoxepine-6,11-diol is sourced from PubChem (CID 91436386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).