3-iodoheptan-4-yl carbamate

C8H16INO2 — CID 87824448

IUPAC3-iodoheptan-4-yl carbamate
SMILESCCCC(OC(N)=O)C(I)CC
InChIInChI=1S/C8H16INO2/c1-3-5-7(6(9)4-2)12-8(10)11/h6-7H,3-5H2,1-2H3,(H2,10,11)
InChIKeyTWSLEKGECPTICD-UHFFFAOYSA-N
MW285.12 g/mol
LogP2.46
Rot. Bonds5

About 3-iodoheptan-4-yl carbamate

3-iodoheptan-4-yl carbamate (PubChem CID 87824448) has the molecular formula C8H16INO2 and a molecular weight of 285.12 g/mol. Its IUPAC name is 3-iodoheptan-4-yl carbamate.

Molecular Properties

Compound Name3-iodoheptan-4-yl carbamate
PubChem CID87824448
Molecular FormulaC8H16INO2
Molecular Weight285.12 g/mol
Exact Mass285.02
IUPAC Name3-iodoheptan-4-yl carbamate
SMILESCCCC(OC(N)=O)C(I)CC
InChIInChI=1S/C8H16INO2/c1-3-5-7(6(9)4-2)12-8(10)11/h6-7H,3-5H2,1-2H3,(H2,10,11)
InChIKeyTWSLEKGECPTICD-UHFFFAOYSA-N
XLogP2.46
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.12
LogP ≤ 52.46
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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Related Compounds

(2-ethyl-1-iodopentyl) carbamate
CID 87165427
5-iodohept-2-yn-4-yl carbamate
CID 175439603
1-(1-carbamoyloxybutyldisulfanyl)butyl carbamate
CID 22345940
[1-hydroxy-1-(2-iodophenyl)butan-2-yl] carbamate
CID 56596322
5-oxooctan-4-yl carbamate
CID 134890939
2,2-dimethylheptan-3-yl carbamate
CID 175434709
2-iodopropyl carbamate
CID 87289235
(1-amino-3-methyl-1-oxopentan-2-yl) carbamate
CID 174514155
[1-hydroxy-1-(2-methylphenyl)butan-2-yl] carbamate
CID 123953275
dodecan-2-yl carbamate
CID 87166225
nonan-2-yl carbamate
CID 19093303
5-propylnonan-2-yl carbamate
CID 90320212

Frequently Asked Questions

What is the IUPAC name of 3-iodoheptan-4-yl carbamate?
The IUPAC name of 3-iodoheptan-4-yl carbamate (CID 87824448) is 3-iodoheptan-4-yl carbamate.
What is the SMILES notation for 3-iodoheptan-4-yl carbamate?
The canonical SMILES for 3-iodoheptan-4-yl carbamate is CCCC(OC(N)=O)C(I)CC.
What is the InChIKey of 3-iodoheptan-4-yl carbamate?
The InChIKey is TWSLEKGECPTICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16INO2/c1-3-5-7(6(9)4-2)12-8(10)11/h6-7H,3-5H2,1-2H3,(H2,10,11).
What are the key properties of 3-iodoheptan-4-yl carbamate?
3-iodoheptan-4-yl carbamate has a molecular weight of 285.12 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodoheptan-4-yl carbamate is sourced from PubChem (CID 87824448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).