6-iodohexan-3-yl carbamate

C7H14INO2 — CID 151074498

IUPAC6-iodohexan-3-yl carbamate
SMILESCCC(CCCI)OC(N)=O
InChIInChI=1S/C7H14INO2/c1-2-6(4-3-5-8)11-7(9)10/h6H,2-5H2,1H3,(H2,9,10)
InChIKeyMIVFJUHAIWBHIZ-UHFFFAOYSA-N
MW271.10 g/mol
LogP2.08
Rot. Bonds5

About 6-iodohexan-3-yl carbamate

6-iodohexan-3-yl carbamate (PubChem CID 151074498) has the molecular formula C7H14INO2 and a molecular weight of 271.10 g/mol. Its IUPAC name is 6-iodohexan-3-yl carbamate.

Molecular Properties

Compound Name6-iodohexan-3-yl carbamate
PubChem CID151074498
Molecular FormulaC7H14INO2
Molecular Weight271.10 g/mol
Exact Mass271.01
IUPAC Name6-iodohexan-3-yl carbamate
SMILESCCC(CCCI)OC(N)=O
InChIInChI=1S/C7H14INO2/c1-2-6(4-3-5-8)11-7(9)10/h6H,2-5H2,1H3,(H2,9,10)
InChIKeyMIVFJUHAIWBHIZ-UHFFFAOYSA-N
XLogP2.08
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.10
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 6-iodohexan-3-yl carbamate?
The IUPAC name of 6-iodohexan-3-yl carbamate (CID 151074498) is 6-iodohexan-3-yl carbamate.
What is the SMILES notation for 6-iodohexan-3-yl carbamate?
The canonical SMILES for 6-iodohexan-3-yl carbamate is CCC(CCCI)OC(N)=O.
What is the InChIKey of 6-iodohexan-3-yl carbamate?
The InChIKey is MIVFJUHAIWBHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14INO2/c1-2-6(4-3-5-8)11-7(9)10/h6H,2-5H2,1H3,(H2,9,10).
What are the key properties of 6-iodohexan-3-yl carbamate?
6-iodohexan-3-yl carbamate has a molecular weight of 271.10 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodohexan-3-yl carbamate is sourced from PubChem (CID 151074498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).