1H-1-benzazepine-7,8-diol

C10H9NO2 — CID 20635031

IUPAC1H-1-benzazepine-7,8-diol
SMILESOc1cc2c(cc1O)NC=CC=C2
InChIInChI=1S/C10H9NO2/c12-9-5-7-3-1-2-4-11-8(7)6-10(9)13/h1-6,11-13H
InChIKeyVDEPOHIUUDOZLD-UHFFFAOYSA-N
MW175.19 g/mol
LogP2.05
Rot. Bonds

About 1H-1-benzazepine-7,8-diol

1H-1-benzazepine-7,8-diol (PubChem CID 20635031) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 1H-1-benzazepine-7,8-diol.

Molecular Properties

Compound Name1H-1-benzazepine-7,8-diol
PubChem CID20635031
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name1H-1-benzazepine-7,8-diol
SMILESOc1cc2c(cc1O)NC=CC=C2
InChIInChI=1S/C10H9NO2/c12-9-5-7-3-1-2-4-11-8(7)6-10(9)13/h1-6,11-13H
InChIKeyVDEPOHIUUDOZLD-UHFFFAOYSA-N
XLogP2.05
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1H-1-benzazepine-7,8-diol?
The IUPAC name of 1H-1-benzazepine-7,8-diol (CID 20635031) is 1H-1-benzazepine-7,8-diol.
What is the SMILES notation for 1H-1-benzazepine-7,8-diol?
The canonical SMILES for 1H-1-benzazepine-7,8-diol is Oc1cc2c(cc1O)NC=CC=C2.
What is the InChIKey of 1H-1-benzazepine-7,8-diol?
The InChIKey is VDEPOHIUUDOZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c12-9-5-7-3-1-2-4-11-8(7)6-10(9)13/h1-6,11-13H.
What are the key properties of 1H-1-benzazepine-7,8-diol?
1H-1-benzazepine-7,8-diol has a molecular weight of 175.19 g/mol, XLogP of 2.05, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1-benzazepine-7,8-diol is sourced from PubChem (CID 20635031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).