4-iodo-2,3,5,6,7,8-hexahydro-1H-4-benzazecine

C13H18IN — CID 170253488

IUPAC4-iodo-2,3,5,6,7,8-hexahydro-1H-4-benzazecine
SMILESIN1CCCCc2ccccc2CCC1
InChIInChI=1S/C13H18IN/c14-15-10-4-3-8-12-6-1-2-7-13(12)9-5-11-15/h1-2,6-7H,3-5,8-11H2
InChIKeyNEEBIYFEYNFYIH-UHFFFAOYSA-N
MW315.20 g/mol
LogP3.61
Rot. Bonds

About 4-iodo-2,3,5,6,7,8-hexahydro-1H-4-benzazecine

4-iodo-2,3,5,6,7,8-hexahydro-1H-4-benzazecine (PubChem CID 170253488) has the molecular formula C13H18IN and a molecular weight of 315.20 g/mol. Its IUPAC name is 4-iodo-2,3,5,6,7,8-hexahydro-1H-4-benzazecine.

Molecular Properties

Compound Name4-iodo-2,3,5,6,7,8-hexahydro-1H-4-benzazecine
PubChem CID170253488
Molecular FormulaC13H18IN
Molecular Weight315.20 g/mol
Exact Mass315.05
IUPAC Name4-iodo-2,3,5,6,7,8-hexahydro-1H-4-benzazecine
SMILESIN1CCCCc2ccccc2CCC1
InChIInChI=1S/C13H18IN/c14-15-10-4-3-8-12-6-1-2-7-13(12)9-5-11-15/h1-2,6-7H,3-5,8-11H2
InChIKeyNEEBIYFEYNFYIH-UHFFFAOYSA-N
XLogP3.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-2,3,5,6,7,8-hexahydro-1H-4-benzazecine?
The IUPAC name of 4-iodo-2,3,5,6,7,8-hexahydro-1H-4-benzazecine (CID 170253488) is 4-iodo-2,3,5,6,7,8-hexahydro-1H-4-benzazecine.
What is the SMILES notation for 4-iodo-2,3,5,6,7,8-hexahydro-1H-4-benzazecine?
The canonical SMILES for 4-iodo-2,3,5,6,7,8-hexahydro-1H-4-benzazecine is IN1CCCCc2ccccc2CCC1.
What is the InChIKey of 4-iodo-2,3,5,6,7,8-hexahydro-1H-4-benzazecine?
The InChIKey is NEEBIYFEYNFYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18IN/c14-15-10-4-3-8-12-6-1-2-7-13(12)9-5-11-15/h1-2,6-7H,3-5,8-11H2.
What are the key properties of 4-iodo-2,3,5,6,7,8-hexahydro-1H-4-benzazecine?
4-iodo-2,3,5,6,7,8-hexahydro-1H-4-benzazecine has a molecular weight of 315.20 g/mol, XLogP of 3.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2,3,5,6,7,8-hexahydro-1H-4-benzazecine is sourced from PubChem (CID 170253488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).