4-iodoazepane

C6H12IN — CID 134312732

IUPAC4-iodoazepane
SMILESIC1CCCNCC1
InChIInChI=1S/C6H12IN/c7-6-2-1-4-8-5-3-6/h6,8H,1-5H2
InChIKeyJHDPQXFZEMFMJM-UHFFFAOYSA-N
MW225.07 g/mol
LogP1.56
Rot. Bonds

About 4-iodoazepane

4-iodoazepane (PubChem CID 134312732) has the molecular formula C6H12IN and a molecular weight of 225.07 g/mol. Its IUPAC name is 4-iodoazepane.

Molecular Properties

Compound Name4-iodoazepane
PubChem CID134312732
Molecular FormulaC6H12IN
Molecular Weight225.07 g/mol
Exact Mass225.00
IUPAC Name4-iodoazepane
SMILESIC1CCCNCC1
InChIInChI=1S/C6H12IN/c7-6-2-1-4-8-5-3-6/h6,8H,1-5H2
InChIKeyJHDPQXFZEMFMJM-UHFFFAOYSA-N
XLogP1.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.07
LogP ≤ 51.56
H-Bond Donors ≤ 51
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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Related Compounds

3-iodopyrrolidine;hydrochloride
CID 66569499
4-chloroazepane
CID 21287479
azepan-4-amine;dihydrochloride
CID 118989390
9-oxa-4-azabicyclo[6.1.0]nonane
CID 91080270
2-ethyl-10-iodo-1-methyl-5-azabicyclo[11.1.0]tetradecane
CID 137399977
(4R)-4-cyclobutyloxyazepane
CID 124508837
1,5,9,13,17-pentazacycloicosane
CID 20533697
2-(1,5,9-triazacyclododec-2-yl)-1,5,9,13-tetrazacyclohexadecane
CID 139317995
piperidin-4-amine;piperidine
CID 172695620
4-iodoazepan-3-ol
CID 118248122
(4R)-azepane-4-carbonitrile;hydrochloride
CID 171641118
(4S)-azepane-4-carboxylic acid
CID 59261053

Frequently Asked Questions

What is the IUPAC name of 4-iodoazepane?
The IUPAC name of 4-iodoazepane (CID 134312732) is 4-iodoazepane.
What is the SMILES notation for 4-iodoazepane?
The canonical SMILES for 4-iodoazepane is IC1CCCNCC1.
What is the InChIKey of 4-iodoazepane?
The InChIKey is JHDPQXFZEMFMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12IN/c7-6-2-1-4-8-5-3-6/h6,8H,1-5H2.
What are the key properties of 4-iodoazepane?
4-iodoazepane has a molecular weight of 225.07 g/mol, XLogP of 1.56, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodoazepane is sourced from PubChem (CID 134312732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).