(3aZ,5Z,9E)-1H-pyrrolo[2,3-d]azocine

C9H8N2 — CID 121232937

IUPAC(3aZ,5Z,9E)-1H-pyrrolo[2,3-d]azocine
SMILESC1=C\N=C/C=c2/[nH]cc/c2=C/1
InChIInChI=1S/C9H8N2/c1-2-8-3-7-11-9(8)4-6-10-5-1/h1-7,11H/b2-1-,5-1-,6-4-,8-2-,9-4+,10-5-,10-6-
InChIKeyLHVDBYUBKHUSBF-CTHPUWGHSA-N
MW144.18 g/mol
LogP0.17
Rot. Bonds

About (3aZ,5Z,9E)-1H-pyrrolo[2,3-d]azocine

(3aZ,5Z,9E)-1H-pyrrolo[2,3-d]azocine (PubChem CID 121232937) has the molecular formula C9H8N2 and a molecular weight of 144.18 g/mol. Its IUPAC name is (3aZ,5Z,9E)-1H-pyrrolo[2,3-d]azocine.

Molecular Properties

Compound Name(3aZ,5Z,9E)-1H-pyrrolo[2,3-d]azocine
PubChem CID121232937
Molecular FormulaC9H8N2
Molecular Weight144.18 g/mol
Exact Mass144.07
IUPAC Name(3aZ,5Z,9E)-1H-pyrrolo[2,3-d]azocine
SMILESC1=C\N=C/C=c2/[nH]cc/c2=C/1
InChIInChI=1S/C9H8N2/c1-2-8-3-7-11-9(8)4-6-10-5-1/h1-7,11H/b2-1-,5-1-,6-4-,8-2-,9-4+,10-5-,10-6-
InChIKeyLHVDBYUBKHUSBF-CTHPUWGHSA-N
XLogP0.17
TPSA28.15 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.18
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aZ,5Z,9E)-1H-pyrrolo[2,3-d]azocine?
The IUPAC name of (3aZ,5Z,9E)-1H-pyrrolo[2,3-d]azocine (CID 121232937) is (3aZ,5Z,9E)-1H-pyrrolo[2,3-d]azocine.
What is the SMILES notation for (3aZ,5Z,9E)-1H-pyrrolo[2,3-d]azocine?
The canonical SMILES for (3aZ,5Z,9E)-1H-pyrrolo[2,3-d]azocine is C1=C\N=C/C=c2/[nH]cc/c2=C/1.
What is the InChIKey of (3aZ,5Z,9E)-1H-pyrrolo[2,3-d]azocine?
The InChIKey is LHVDBYUBKHUSBF-CTHPUWGHSA-N. The full InChI is InChI=1S/C9H8N2/c1-2-8-3-7-11-9(8)4-6-10-5-1/h1-7,11H/b2-1-,5-1-,6-4-,8-2-,9-4+,10-5-,10-6-.
What are the key properties of (3aZ,5Z,9E)-1H-pyrrolo[2,3-d]azocine?
(3aZ,5Z,9E)-1H-pyrrolo[2,3-d]azocine has a molecular weight of 144.18 g/mol, XLogP of 0.17, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aZ,5Z,9E)-1H-pyrrolo[2,3-d]azocine is sourced from PubChem (CID 121232937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).