1-iodopropan-2-yl carbamate

C4H8INO2 — CID 21471185

IUPAC1-iodopropan-2-yl carbamate
SMILESCC(CI)OC(N)=O
InChIInChI=1S/C4H8INO2/c1-3(2-5)8-4(6)7/h3H,2H2,1H3,(H2,6,7)
InChIKeyMSOWPXQCLAYBTD-UHFFFAOYSA-N
MW229.02 g/mol
LogP0.91
Rot. Bonds2

About 1-iodopropan-2-yl carbamate

1-iodopropan-2-yl carbamate (PubChem CID 21471185) has the molecular formula C4H8INO2 and a molecular weight of 229.02 g/mol. Its IUPAC name is 1-iodopropan-2-yl carbamate.

Molecular Properties

Compound Name1-iodopropan-2-yl carbamate
PubChem CID21471185
Molecular FormulaC4H8INO2
Molecular Weight229.02 g/mol
Exact Mass228.96
IUPAC Name1-iodopropan-2-yl carbamate
SMILESCC(CI)OC(N)=O
InChIInChI=1S/C4H8INO2/c1-3(2-5)8-4(6)7/h3H,2H2,1H3,(H2,6,7)
InChIKeyMSOWPXQCLAYBTD-UHFFFAOYSA-N
XLogP0.91
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.02
LogP ≤ 50.91
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 1-iodopropan-2-yl carbamate?
The IUPAC name of 1-iodopropan-2-yl carbamate (CID 21471185) is 1-iodopropan-2-yl carbamate.
What is the SMILES notation for 1-iodopropan-2-yl carbamate?
The canonical SMILES for 1-iodopropan-2-yl carbamate is CC(CI)OC(N)=O.
What is the InChIKey of 1-iodopropan-2-yl carbamate?
The InChIKey is MSOWPXQCLAYBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8INO2/c1-3(2-5)8-4(6)7/h3H,2H2,1H3,(H2,6,7).
What are the key properties of 1-iodopropan-2-yl carbamate?
1-iodopropan-2-yl carbamate has a molecular weight of 229.02 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodopropan-2-yl carbamate is sourced from PubChem (CID 21471185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).