2-(1H-azepin-2-yl)-1H-1,3-diazepine

C11H11N3 — CID 69317110

IUPAC2-(1H-azepin-2-yl)-1H-1,3-diazepine
SMILESC1=CC=C(C2=NC=CC=CN2)NC=C1
InChIInChI=1S/C11H11N3/c1-2-6-10(12-7-3-1)11-13-8-4-5-9-14-11/h1-9,12H,(H,13,14)
InChIKeyPIPLEBKDXFFIRQ-UHFFFAOYSA-N
MW185.23 g/mol
LogP1.57
Rot. Bonds1

About 2-(1H-azepin-2-yl)-1H-1,3-diazepine

2-(1H-azepin-2-yl)-1H-1,3-diazepine (PubChem CID 69317110) has the molecular formula C11H11N3 and a molecular weight of 185.23 g/mol. Its IUPAC name is 2-(1H-azepin-2-yl)-1H-1,3-diazepine.

Molecular Properties

Compound Name2-(1H-azepin-2-yl)-1H-1,3-diazepine
PubChem CID69317110
Molecular FormulaC11H11N3
Molecular Weight185.23 g/mol
Exact Mass185.10
IUPAC Name2-(1H-azepin-2-yl)-1H-1,3-diazepine
SMILESC1=CC=C(C2=NC=CC=CN2)NC=C1
InChIInChI=1S/C11H11N3/c1-2-6-10(12-7-3-1)11-13-8-4-5-9-14-11/h1-9,12H,(H,13,14)
InChIKeyPIPLEBKDXFFIRQ-UHFFFAOYSA-N
XLogP1.57
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-azepin-2-yl)-1H-1,3-diazepine?
The IUPAC name of 2-(1H-azepin-2-yl)-1H-1,3-diazepine (CID 69317110) is 2-(1H-azepin-2-yl)-1H-1,3-diazepine.
What is the SMILES notation for 2-(1H-azepin-2-yl)-1H-1,3-diazepine?
The canonical SMILES for 2-(1H-azepin-2-yl)-1H-1,3-diazepine is C1=CC=C(C2=NC=CC=CN2)NC=C1.
What is the InChIKey of 2-(1H-azepin-2-yl)-1H-1,3-diazepine?
The InChIKey is PIPLEBKDXFFIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3/c1-2-6-10(12-7-3-1)11-13-8-4-5-9-14-11/h1-9,12H,(H,13,14).
What are the key properties of 2-(1H-azepin-2-yl)-1H-1,3-diazepine?
2-(1H-azepin-2-yl)-1H-1,3-diazepine has a molecular weight of 185.23 g/mol, XLogP of 1.57, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-azepin-2-yl)-1H-1,3-diazepine is sourced from PubChem (CID 69317110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).