5-iodohept-2-yn-4-yl carbamate

C8H12INO2 — CID 175439603

IUPAC5-iodohept-2-yn-4-yl carbamate
SMILESCC#CC(OC(N)=O)C(I)CC
InChIInChI=1S/C8H12INO2/c1-3-5-7(6(9)4-2)12-8(10)11/h6-7H,4H2,1-2H3,(H2,10,11)
InChIKeyJIMJPBBUSIFHFV-UHFFFAOYSA-N
MW281.09 g/mol
LogP1.69
Rot. Bonds3

About 5-iodohept-2-yn-4-yl carbamate

5-iodohept-2-yn-4-yl carbamate (PubChem CID 175439603) has the molecular formula C8H12INO2 and a molecular weight of 281.09 g/mol. Its IUPAC name is 5-iodohept-2-yn-4-yl carbamate.

Molecular Properties

Compound Name5-iodohept-2-yn-4-yl carbamate
PubChem CID175439603
Molecular FormulaC8H12INO2
Molecular Weight281.09 g/mol
Exact Mass280.99
IUPAC Name5-iodohept-2-yn-4-yl carbamate
SMILESCC#CC(OC(N)=O)C(I)CC
InChIInChI=1S/C8H12INO2/c1-3-5-7(6(9)4-2)12-8(10)11/h6-7H,4H2,1-2H3,(H2,10,11)
InChIKeyJIMJPBBUSIFHFV-UHFFFAOYSA-N
XLogP1.69
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.09
LogP ≤ 51.69
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-iodoheptan-4-yl carbamate
CID 87824448
(1-amino-3-methyl-1-oxopentan-2-yl) carbamate
CID 174514155
(2-ethyl-1-iodopentyl) carbamate
CID 87165427
carbamic acid;3-iodo-2-prop-1-ynylhexan-1-amine
CID 174443718
2-iodopropyl carbamate
CID 87289235
1-(1-carbamoyloxybutyldisulfanyl)butyl carbamate
CID 22345940
[1-hydroxy-1-(2-iodophenyl)butan-2-yl] carbamate
CID 56596322
[(2R,3R)-3-hydroxy-2-iodopentyl] acetate
CID 134992764
1-methyliodanuidylbutan-2-yl carbamate
CID 163440601
(3S,4R)-4-iodohexan-3-ol
CID 101027054
2-oxohex-4-yn-3-yl acetate
CID 130028581
1-(1-ethoxyethoxy)ethyl carbamate
CID 175609517

Frequently Asked Questions

What is the IUPAC name of 5-iodohept-2-yn-4-yl carbamate?
The IUPAC name of 5-iodohept-2-yn-4-yl carbamate (CID 175439603) is 5-iodohept-2-yn-4-yl carbamate.
What is the SMILES notation for 5-iodohept-2-yn-4-yl carbamate?
The canonical SMILES for 5-iodohept-2-yn-4-yl carbamate is CC#CC(OC(N)=O)C(I)CC.
What is the InChIKey of 5-iodohept-2-yn-4-yl carbamate?
The InChIKey is JIMJPBBUSIFHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12INO2/c1-3-5-7(6(9)4-2)12-8(10)11/h6-7H,4H2,1-2H3,(H2,10,11).
What are the key properties of 5-iodohept-2-yn-4-yl carbamate?
5-iodohept-2-yn-4-yl carbamate has a molecular weight of 281.09 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodohept-2-yn-4-yl carbamate is sourced from PubChem (CID 175439603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).