1,2,3,4,5,6-hexahydropyrrolo[2,3-g][3]benzazepine

C12H14N2 — CID 70160875

IUPAC1,2,3,4,5,6-hexahydropyrrolo[2,3-g][3]benzazepine
SMILESC1=CC2=C(CC=N1)CCC1=C2NCC1
InChIInChI=1S/C12H14N2/c1-2-10-4-8-14-12(10)11-5-7-13-6-3-9(1)11/h5-7,14H,1-4,8H2
InChIKeyHHEFBYPPRGGNSN-UHFFFAOYSA-N
MW186.26 g/mol
LogP2.31
Rot. Bonds

About 1,2,3,4,5,6-hexahydropyrrolo[2,3-g][3]benzazepine

1,2,3,4,5,6-hexahydropyrrolo[2,3-g][3]benzazepine (PubChem CID 70160875) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is 1,2,3,4,5,6-hexahydropyrrolo[2,3-g][3]benzazepine.

Molecular Properties

Compound Name1,2,3,4,5,6-hexahydropyrrolo[2,3-g][3]benzazepine
PubChem CID70160875
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name1,2,3,4,5,6-hexahydropyrrolo[2,3-g][3]benzazepine
SMILESC1=CC2=C(CC=N1)CCC1=C2NCC1
InChIInChI=1S/C12H14N2/c1-2-10-4-8-14-12(10)11-5-7-13-6-3-9(1)11/h5-7,14H,1-4,8H2
InChIKeyHHEFBYPPRGGNSN-UHFFFAOYSA-N
XLogP2.31
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6-hexahydropyrrolo[2,3-g][3]benzazepine?
The IUPAC name of 1,2,3,4,5,6-hexahydropyrrolo[2,3-g][3]benzazepine (CID 70160875) is 1,2,3,4,5,6-hexahydropyrrolo[2,3-g][3]benzazepine.
What is the SMILES notation for 1,2,3,4,5,6-hexahydropyrrolo[2,3-g][3]benzazepine?
The canonical SMILES for 1,2,3,4,5,6-hexahydropyrrolo[2,3-g][3]benzazepine is C1=CC2=C(CC=N1)CCC1=C2NCC1.
What is the InChIKey of 1,2,3,4,5,6-hexahydropyrrolo[2,3-g][3]benzazepine?
The InChIKey is HHEFBYPPRGGNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2/c1-2-10-4-8-14-12(10)11-5-7-13-6-3-9(1)11/h5-7,14H,1-4,8H2.
What are the key properties of 1,2,3,4,5,6-hexahydropyrrolo[2,3-g][3]benzazepine?
1,2,3,4,5,6-hexahydropyrrolo[2,3-g][3]benzazepine has a molecular weight of 186.26 g/mol, XLogP of 2.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6-hexahydropyrrolo[2,3-g][3]benzazepine is sourced from PubChem (CID 70160875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).