2-iodocyclohexane-1,1-diamine

C6H13IN2 — CID 67664007

IUPAC2-iodocyclohexane-1,1-diamine
SMILESNC1(N)CCCCC1I
InChIInChI=1S/C6H13IN2/c7-5-3-1-2-4-6(5,8)9/h5H,1-4,8-9H2
InChIKeySWGVCHLAZDMBJE-UHFFFAOYSA-N
MW240.09 g/mol
LogP0.98
Rot. Bonds

About 2-iodocyclohexane-1,1-diamine

2-iodocyclohexane-1,1-diamine (PubChem CID 67664007) has the molecular formula C6H13IN2 and a molecular weight of 240.09 g/mol. Its IUPAC name is 2-iodocyclohexane-1,1-diamine.

Molecular Properties

Compound Name2-iodocyclohexane-1,1-diamine
PubChem CID67664007
Molecular FormulaC6H13IN2
Molecular Weight240.09 g/mol
Exact Mass240.01
IUPAC Name2-iodocyclohexane-1,1-diamine
SMILESNC1(N)CCCCC1I
InChIInChI=1S/C6H13IN2/c7-5-3-1-2-4-6(5,8)9/h5H,1-4,8-9H2
InChIKeySWGVCHLAZDMBJE-UHFFFAOYSA-N
XLogP0.98
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.09
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-iodocyclohexane-1,1-diamine?
The IUPAC name of 2-iodocyclohexane-1,1-diamine (CID 67664007) is 2-iodocyclohexane-1,1-diamine.
What is the SMILES notation for 2-iodocyclohexane-1,1-diamine?
The canonical SMILES for 2-iodocyclohexane-1,1-diamine is NC1(N)CCCCC1I.
What is the InChIKey of 2-iodocyclohexane-1,1-diamine?
The InChIKey is SWGVCHLAZDMBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13IN2/c7-5-3-1-2-4-6(5,8)9/h5H,1-4,8-9H2.
What are the key properties of 2-iodocyclohexane-1,1-diamine?
2-iodocyclohexane-1,1-diamine has a molecular weight of 240.09 g/mol, XLogP of 0.98, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodocyclohexane-1,1-diamine is sourced from PubChem (CID 67664007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).