5-amino-5,6-dihydrobenzo[b][1]benzazepine-11-carbonitrile

C15H13N3 — CID 89299148

IUPAC5-amino-5,6-dihydrobenzo[b][1]benzazepine-11-carbonitrile
SMILESN#CN1c2ccccc2CC(N)c2ccccc21
InChIInChI=1S/C15H13N3/c16-10-18-14-7-3-1-5-11(14)9-13(17)12-6-2-4-8-15(12)18/h1-8,13H,9,17H2
InChIKeyCQESNLIBSOCSQH-UHFFFAOYSA-N
MW235.29 g/mol
LogP2.86
Rot. Bonds

About 5-amino-5,6-dihydrobenzo[b][1]benzazepine-11-carbonitrile

5-amino-5,6-dihydrobenzo[b][1]benzazepine-11-carbonitrile (PubChem CID 89299148) has the molecular formula C15H13N3 and a molecular weight of 235.29 g/mol. Its IUPAC name is 5-amino-5,6-dihydrobenzo[b][1]benzazepine-11-carbonitrile.

Molecular Properties

Compound Name5-amino-5,6-dihydrobenzo[b][1]benzazepine-11-carbonitrile
PubChem CID89299148
Molecular FormulaC15H13N3
Molecular Weight235.29 g/mol
Exact Mass235.11
IUPAC Name5-amino-5,6-dihydrobenzo[b][1]benzazepine-11-carbonitrile
SMILESN#CN1c2ccccc2CC(N)c2ccccc21
InChIInChI=1S/C15H13N3/c16-10-18-14-7-3-1-5-11(14)9-13(17)12-6-2-4-8-15(12)18/h1-8,13H,9,17H2
InChIKeyCQESNLIBSOCSQH-UHFFFAOYSA-N
XLogP2.86
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

5,6-dihydrobenzo[b][1]benzazepine-11-carbonitrile
CID 11160338
bicyclo[4.2.0]octa-1,3,5-trien-7-amine
CID 2753029
2-O-(benzylamino) 1-O-(11-cyano-5,6-dihydrobenzo[b][1]benzazepin-5-yl) benzene-1,2-dicarboxylate
CID 143232791
(3R)-3-amino-1-methyl-3,4-dihydroquinolin-2-one;hydrochloride
CID 69196199
(3R)-1-methyl-2,3-dihydroindol-3-amine
CID 175654020
tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-amine
CID 42614042
phenothiazine-10-carbonitrile
CID 15926111
benzo[b][1]benzazepine-11-carbonitrile
CID 612759
2-O-[(5R)-11-cyano-5,6-dihydrobenzo[b][1]benzazepin-5-yl] 1-O-[[ethyl-[(1S)-1-phenylethyl]amino]methyl] benzene-1,2-dicarboxylate
CID 163750392
bicyclo[4.2.0]octa-1,3,5-trien-7-amine;pyrrole-2,5-dione
CID 159649198
2-[(5S)-5-(aminomethyl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethanol
CID 125496402
2-(2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-ylidene)acetonitrile
CID 70637798

Frequently Asked Questions

What is the IUPAC name of 5-amino-5,6-dihydrobenzo[b][1]benzazepine-11-carbonitrile?
The IUPAC name of 5-amino-5,6-dihydrobenzo[b][1]benzazepine-11-carbonitrile (CID 89299148) is 5-amino-5,6-dihydrobenzo[b][1]benzazepine-11-carbonitrile.
What is the SMILES notation for 5-amino-5,6-dihydrobenzo[b][1]benzazepine-11-carbonitrile?
The canonical SMILES for 5-amino-5,6-dihydrobenzo[b][1]benzazepine-11-carbonitrile is N#CN1c2ccccc2CC(N)c2ccccc21.
What is the InChIKey of 5-amino-5,6-dihydrobenzo[b][1]benzazepine-11-carbonitrile?
The InChIKey is CQESNLIBSOCSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3/c16-10-18-14-7-3-1-5-11(14)9-13(17)12-6-2-4-8-15(12)18/h1-8,13H,9,17H2.
What are the key properties of 5-amino-5,6-dihydrobenzo[b][1]benzazepine-11-carbonitrile?
5-amino-5,6-dihydrobenzo[b][1]benzazepine-11-carbonitrile has a molecular weight of 235.29 g/mol, XLogP of 2.86, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5,6-dihydrobenzo[b][1]benzazepine-11-carbonitrile is sourced from PubChem (CID 89299148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).