5-(1H-pyrrol-2-yl)-11H-benzo[b][1]benzazepine

C18H14N2 — CID 11777285

IUPAC5-(1H-pyrrol-2-yl)-11H-benzo[b][1]benzazepine
SMILESC1=C(c2ccc[nH]2)c2ccccc2Nc2ccccc21
InChIInChI=1S/C18H14N2/c1-3-8-16-13(6-1)12-15(17-10-5-11-19-17)14-7-2-4-9-18(14)20-16/h1-12,19-20H
InChIKeyOOKAAJBGCCTFPO-UHFFFAOYSA-N
MW258.32 g/mol
LogP4.66
Rot. Bonds1

About 5-(1H-pyrrol-2-yl)-11H-benzo[b][1]benzazepine

5-(1H-pyrrol-2-yl)-11H-benzo[b][1]benzazepine (PubChem CID 11777285) has the molecular formula C18H14N2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 5-(1H-pyrrol-2-yl)-11H-benzo[b][1]benzazepine.

Molecular Properties

Compound Name5-(1H-pyrrol-2-yl)-11H-benzo[b][1]benzazepine
PubChem CID11777285
Molecular FormulaC18H14N2
Molecular Weight258.32 g/mol
Exact Mass258.12
IUPAC Name5-(1H-pyrrol-2-yl)-11H-benzo[b][1]benzazepine
SMILESC1=C(c2ccc[nH]2)c2ccccc2Nc2ccccc21
InChIInChI=1S/C18H14N2/c1-3-8-16-13(6-1)12-15(17-10-5-11-19-17)14-7-2-4-9-18(14)20-16/h1-12,19-20H
InChIKeyOOKAAJBGCCTFPO-UHFFFAOYSA-N
XLogP4.66
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 54.66
H-Bond Donors ≤ 52
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 5-(1H-pyrrol-2-yl)-11H-benzo[b][1]benzazepine?
The IUPAC name of 5-(1H-pyrrol-2-yl)-11H-benzo[b][1]benzazepine (CID 11777285) is 5-(1H-pyrrol-2-yl)-11H-benzo[b][1]benzazepine.
What is the SMILES notation for 5-(1H-pyrrol-2-yl)-11H-benzo[b][1]benzazepine?
The canonical SMILES for 5-(1H-pyrrol-2-yl)-11H-benzo[b][1]benzazepine is C1=C(c2ccc[nH]2)c2ccccc2Nc2ccccc21.
What is the InChIKey of 5-(1H-pyrrol-2-yl)-11H-benzo[b][1]benzazepine?
The InChIKey is OOKAAJBGCCTFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2/c1-3-8-16-13(6-1)12-15(17-10-5-11-19-17)14-7-2-4-9-18(14)20-16/h1-12,19-20H.
What are the key properties of 5-(1H-pyrrol-2-yl)-11H-benzo[b][1]benzazepine?
5-(1H-pyrrol-2-yl)-11H-benzo[b][1]benzazepine has a molecular weight of 258.32 g/mol, XLogP of 4.66, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-pyrrol-2-yl)-11H-benzo[b][1]benzazepine is sourced from PubChem (CID 11777285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).