5-phenyl-2H-azepine

C12H11N — CID 139394542

IUPAC5-phenyl-2H-azepine
SMILESC1=CC(c2ccccc2)=CC=NC1
InChIInChI=1S/C12H11N/c1-2-5-11(6-3-1)12-7-4-9-13-10-8-12/h1-8,10H,9H2
InChIKeyWSFDMRGPEKKLIE-UHFFFAOYSA-N
MW169.23 g/mol
LogP2.71
Rot. Bonds1

About 5-phenyl-2H-azepine

5-phenyl-2H-azepine (PubChem CID 139394542) has the molecular formula C12H11N and a molecular weight of 169.23 g/mol. Its IUPAC name is 5-phenyl-2H-azepine.

Molecular Properties

Compound Name5-phenyl-2H-azepine
PubChem CID139394542
Molecular FormulaC12H11N
Molecular Weight169.23 g/mol
Exact Mass169.09
IUPAC Name5-phenyl-2H-azepine
SMILESC1=CC(c2ccccc2)=CC=NC1
InChIInChI=1S/C12H11N/c1-2-5-11(6-3-1)12-7-4-9-13-10-8-12/h1-8,10H,9H2
InChIKeyWSFDMRGPEKKLIE-UHFFFAOYSA-N
XLogP2.71
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

cyclobutadienylbenzene
CID 86042442
5-pyridin-1-ium-1-yl-2H-azepine
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6-methylidene-2-phenylcyclohexa-1,3-diene;sulfane
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cyclohexa-1,5-dien-1-ylbenzene;methane
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1,4-diphenylbenzene;1H-indene
CID 156634731
6H-pyrrolo[2,3-b]pyridine
CID 15799113
(3-phenylcyclohexa-1,5-dien-1-yl)benzene
CID 23170334
ethane;3-(3-phenylphenyl)cyclohepta-1,3,5-triene
CID 144739295
2H-3-benzazepine;dihydrate;dihydrochloride
CID 159261950
azulene;1H-indene
CID 160524105
3-(4-methylcyclohepta-1,3,6-trien-1-yl)pyridine
CID 142207417
benzene;tris(1,1'-biphenyl)
CID 162155747

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2H-azepine?
The IUPAC name of 5-phenyl-2H-azepine (CID 139394542) is 5-phenyl-2H-azepine.
What is the SMILES notation for 5-phenyl-2H-azepine?
The canonical SMILES for 5-phenyl-2H-azepine is C1=CC(c2ccccc2)=CC=NC1.
What is the InChIKey of 5-phenyl-2H-azepine?
The InChIKey is WSFDMRGPEKKLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N/c1-2-5-11(6-3-1)12-7-4-9-13-10-8-12/h1-8,10H,9H2.
What are the key properties of 5-phenyl-2H-azepine?
5-phenyl-2H-azepine has a molecular weight of 169.23 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2H-azepine is sourced from PubChem (CID 139394542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).