2-(1H-azepin-4-yl)-1H-azepine

C12H12N2 — CID 174922932

IUPAC2-(1H-azepin-4-yl)-1H-azepine
SMILESC1=CC=C(C2=CC=CNC=C2)NC=C1
InChIInChI=1S/C12H12N2/c1-2-6-12(14-9-3-1)11-5-4-8-13-10-7-11/h1-10,13-14H
InChIKeyXZCQCAQMMKNGAW-UHFFFAOYSA-N
MW184.24 g/mol
LogP2.10
Rot. Bonds1

About 2-(1H-azepin-4-yl)-1H-azepine

2-(1H-azepin-4-yl)-1H-azepine (PubChem CID 174922932) has the molecular formula C12H12N2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 2-(1H-azepin-4-yl)-1H-azepine.

Molecular Properties

Compound Name2-(1H-azepin-4-yl)-1H-azepine
PubChem CID174922932
Molecular FormulaC12H12N2
Molecular Weight184.24 g/mol
Exact Mass184.10
IUPAC Name2-(1H-azepin-4-yl)-1H-azepine
SMILESC1=CC=C(C2=CC=CNC=C2)NC=C1
InChIInChI=1S/C12H12N2/c1-2-6-12(14-9-3-1)11-5-4-8-13-10-7-11/h1-10,13-14H
InChIKeyXZCQCAQMMKNGAW-UHFFFAOYSA-N
XLogP2.10
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-azepin-4-yl)-1H-azepine?
The IUPAC name of 2-(1H-azepin-4-yl)-1H-azepine (CID 174922932) is 2-(1H-azepin-4-yl)-1H-azepine.
What is the SMILES notation for 2-(1H-azepin-4-yl)-1H-azepine?
The canonical SMILES for 2-(1H-azepin-4-yl)-1H-azepine is C1=CC=C(C2=CC=CNC=C2)NC=C1.
What is the InChIKey of 2-(1H-azepin-4-yl)-1H-azepine?
The InChIKey is XZCQCAQMMKNGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2/c1-2-6-12(14-9-3-1)11-5-4-8-13-10-7-11/h1-10,13-14H.
What are the key properties of 2-(1H-azepin-4-yl)-1H-azepine?
2-(1H-azepin-4-yl)-1H-azepine has a molecular weight of 184.24 g/mol, XLogP of 2.10, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-azepin-4-yl)-1H-azepine is sourced from PubChem (CID 174922932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).