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

C12H14N2 — CID 66689195

IUPAC2,3,3a,4,5,6-hexahydropyrrolo[2,3-g][1]benzazepine
SMILESC1=CNC2=C(C=C1)C1=NCCC1CC2
InChIInChI=1S/C12H14N2/c1-2-7-13-11-5-4-9-6-8-14-12(9)10(11)3-1/h1-3,7,9,13H,4-6,8H2
InChIKeyPNJQBTHIAYTRSB-UHFFFAOYSA-N
MW186.26 g/mol
LogP2.17
Rot. Bonds

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

2,3,3a,4,5,6-hexahydropyrrolo[2,3-g][1]benzazepine (PubChem CID 66689195) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is 2,3,3a,4,5,6-hexahydropyrrolo[2,3-g][1]benzazepine.

Molecular Properties

Compound Name2,3,3a,4,5,6-hexahydropyrrolo[2,3-g][1]benzazepine
PubChem CID66689195
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name2,3,3a,4,5,6-hexahydropyrrolo[2,3-g][1]benzazepine
SMILESC1=CNC2=C(C=C1)C1=NCCC1CC2
InChIInChI=1S/C12H14N2/c1-2-7-13-11-5-4-9-6-8-14-12(9)10(11)3-1/h1-3,7,9,13H,4-6,8H2
InChIKeyPNJQBTHIAYTRSB-UHFFFAOYSA-N
XLogP2.17
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 ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6-hexahydropyrrolo[2,3-g][1]benzazepine?
The IUPAC name of 2,3,3a,4,5,6-hexahydropyrrolo[2,3-g][1]benzazepine (CID 66689195) is 2,3,3a,4,5,6-hexahydropyrrolo[2,3-g][1]benzazepine.
What is the SMILES notation for 2,3,3a,4,5,6-hexahydropyrrolo[2,3-g][1]benzazepine?
The canonical SMILES for 2,3,3a,4,5,6-hexahydropyrrolo[2,3-g][1]benzazepine is C1=CNC2=C(C=C1)C1=NCCC1CC2.
What is the InChIKey of 2,3,3a,4,5,6-hexahydropyrrolo[2,3-g][1]benzazepine?
The InChIKey is PNJQBTHIAYTRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2/c1-2-7-13-11-5-4-9-6-8-14-12(9)10(11)3-1/h1-3,7,9,13H,4-6,8H2.
What are the key properties of 2,3,3a,4,5,6-hexahydropyrrolo[2,3-g][1]benzazepine?
2,3,3a,4,5,6-hexahydropyrrolo[2,3-g][1]benzazepine has a molecular weight of 186.26 g/mol, XLogP of 2.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6-hexahydropyrrolo[2,3-g][1]benzazepine is sourced from PubChem (CID 66689195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).