7-iodo-2,3,5,6,7,11b-hexahydro-1H-pyrrolo[2,1-a][2]benzazepine

C13H16IN — CID 70205982

IUPAC7-iodo-2,3,5,6,7,11b-hexahydro-1H-pyrrolo[2,1-a][2]benzazepine
SMILESIC1CCN2CCCC2c2ccccc21
InChIInChI=1S/C13H16IN/c14-12-7-9-15-8-3-6-13(15)11-5-2-1-4-10(11)12/h1-2,4-5,12-13H,3,6-9H2
InChIKeyQIHRAOVWQZWZSM-UHFFFAOYSA-N
MW313.18 g/mol
LogP3.70
Rot. Bonds

About 7-iodo-2,3,5,6,7,11b-hexahydro-1H-pyrrolo[2,1-a][2]benzazepine

7-iodo-2,3,5,6,7,11b-hexahydro-1H-pyrrolo[2,1-a][2]benzazepine (PubChem CID 70205982) has the molecular formula C13H16IN and a molecular weight of 313.18 g/mol. Its IUPAC name is 7-iodo-2,3,5,6,7,11b-hexahydro-1H-pyrrolo[2,1-a][2]benzazepine.

Molecular Properties

Compound Name7-iodo-2,3,5,6,7,11b-hexahydro-1H-pyrrolo[2,1-a][2]benzazepine
PubChem CID70205982
Molecular FormulaC13H16IN
Molecular Weight313.18 g/mol
Exact Mass313.03
IUPAC Name7-iodo-2,3,5,6,7,11b-hexahydro-1H-pyrrolo[2,1-a][2]benzazepine
SMILESIC1CCN2CCCC2c2ccccc21
InChIInChI=1S/C13H16IN/c14-12-7-9-15-8-3-6-13(15)11-5-2-1-4-10(11)12/h1-2,4-5,12-13H,3,6-9H2
InChIKeyQIHRAOVWQZWZSM-UHFFFAOYSA-N
XLogP3.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-iodo-2,3,5,6,7,11b-hexahydro-1H-pyrrolo[2,1-a][2]benzazepine?
The IUPAC name of 7-iodo-2,3,5,6,7,11b-hexahydro-1H-pyrrolo[2,1-a][2]benzazepine (CID 70205982) is 7-iodo-2,3,5,6,7,11b-hexahydro-1H-pyrrolo[2,1-a][2]benzazepine.
What is the SMILES notation for 7-iodo-2,3,5,6,7,11b-hexahydro-1H-pyrrolo[2,1-a][2]benzazepine?
The canonical SMILES for 7-iodo-2,3,5,6,7,11b-hexahydro-1H-pyrrolo[2,1-a][2]benzazepine is IC1CCN2CCCC2c2ccccc21.
What is the InChIKey of 7-iodo-2,3,5,6,7,11b-hexahydro-1H-pyrrolo[2,1-a][2]benzazepine?
The InChIKey is QIHRAOVWQZWZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16IN/c14-12-7-9-15-8-3-6-13(15)11-5-2-1-4-10(11)12/h1-2,4-5,12-13H,3,6-9H2.
What are the key properties of 7-iodo-2,3,5,6,7,11b-hexahydro-1H-pyrrolo[2,1-a][2]benzazepine?
7-iodo-2,3,5,6,7,11b-hexahydro-1H-pyrrolo[2,1-a][2]benzazepine has a molecular weight of 313.18 g/mol, XLogP of 3.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-2,3,5,6,7,11b-hexahydro-1H-pyrrolo[2,1-a][2]benzazepine is sourced from PubChem (CID 70205982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).