benzo[b][1]benzazepine-11-carbonylazanium bromide

C15H13BrN2O — CID 139146710

IUPACbenzo[b][1]benzazepine-11-carbonylazanium bromide
SMILES[Br-].[NH3+]C(=O)N1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C15H12N2O.BrH/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17;/h1-10H,(H2,16,18);1H
InChIKeyWMAJUEFRGOKOBS-UHFFFAOYSA-N
MW317.19 g/mol
LogP-0.33
Rot. Bonds

About benzo[b][1]benzazepine-11-carbonylazanium bromide

benzo[b][1]benzazepine-11-carbonylazanium bromide (PubChem CID 139146710) has the molecular formula C15H13BrN2O and a molecular weight of 317.19 g/mol. Its IUPAC name is benzo[b][1]benzazepine-11-carbonylazanium bromide.

Molecular Properties

Compound Namebenzo[b][1]benzazepine-11-carbonylazanium bromide
PubChem CID139146710
Molecular FormulaC15H13BrN2O
Molecular Weight317.19 g/mol
Exact Mass316.02
IUPAC Namebenzo[b][1]benzazepine-11-carbonylazanium bromide
SMILES[Br-].[NH3+]C(=O)N1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C15H12N2O.BrH/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17;/h1-10H,(H2,16,18);1H
InChIKeyWMAJUEFRGOKOBS-UHFFFAOYSA-N
XLogP-0.33
TPSA47.95 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzo[b][1]benzazepine-11-carbonylazanium bromide?
The IUPAC name of benzo[b][1]benzazepine-11-carbonylazanium bromide (CID 139146710) is benzo[b][1]benzazepine-11-carbonylazanium bromide.
What is the SMILES notation for benzo[b][1]benzazepine-11-carbonylazanium bromide?
The canonical SMILES for benzo[b][1]benzazepine-11-carbonylazanium bromide is [Br-].[NH3+]C(=O)N1c2ccccc2C=Cc2ccccc21.
What is the InChIKey of benzo[b][1]benzazepine-11-carbonylazanium bromide?
The InChIKey is WMAJUEFRGOKOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O.BrH/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17;/h1-10H,(H2,16,18);1H.
What are the key properties of benzo[b][1]benzazepine-11-carbonylazanium bromide?
benzo[b][1]benzazepine-11-carbonylazanium bromide has a molecular weight of 317.19 g/mol, XLogP of -0.33, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[b][1]benzazepine-11-carbonylazanium bromide is sourced from PubChem (CID 139146710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).