[2-(2-chloroethyl)-4-iodophenyl] carbamate

C9H9ClINO2 — CID 90304048

IUPAC[2-(2-chloroethyl)-4-iodophenyl] carbamate
SMILESNC(=O)Oc1ccc(I)cc1CCCl
InChIInChI=1S/C9H9ClINO2/c10-4-3-6-5-7(11)1-2-8(6)14-9(12)13/h1-2,5H,3-4H2,(H2,12,13)
InChIKeyPTKDMMXYEQKOJH-UHFFFAOYSA-N
MW325.53 g/mol
LogP2.53
Rot. Bonds3

About [2-(2-chloroethyl)-4-iodophenyl] carbamate

[2-(2-chloroethyl)-4-iodophenyl] carbamate (PubChem CID 90304048) has the molecular formula C9H9ClINO2 and a molecular weight of 325.53 g/mol. Its IUPAC name is [2-(2-chloroethyl)-4-iodophenyl] carbamate.

Molecular Properties

Compound Name[2-(2-chloroethyl)-4-iodophenyl] carbamate
PubChem CID90304048
Molecular FormulaC9H9ClINO2
Molecular Weight325.53 g/mol
Exact Mass324.94
IUPAC Name[2-(2-chloroethyl)-4-iodophenyl] carbamate
SMILESNC(=O)Oc1ccc(I)cc1CCCl
InChIInChI=1S/C9H9ClINO2/c10-4-3-6-5-7(11)1-2-8(6)14-9(12)13/h1-2,5H,3-4H2,(H2,12,13)
InChIKeyPTKDMMXYEQKOJH-UHFFFAOYSA-N
XLogP2.53
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.53
LogP ≤ 52.53
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 [2-(2-chloroethyl)-4-iodophenyl] carbamate?
The IUPAC name of [2-(2-chloroethyl)-4-iodophenyl] carbamate (CID 90304048) is [2-(2-chloroethyl)-4-iodophenyl] carbamate.
What is the SMILES notation for [2-(2-chloroethyl)-4-iodophenyl] carbamate?
The canonical SMILES for [2-(2-chloroethyl)-4-iodophenyl] carbamate is NC(=O)Oc1ccc(I)cc1CCCl.
What is the InChIKey of [2-(2-chloroethyl)-4-iodophenyl] carbamate?
The InChIKey is PTKDMMXYEQKOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClINO2/c10-4-3-6-5-7(11)1-2-8(6)14-9(12)13/h1-2,5H,3-4H2,(H2,12,13).
What are the key properties of [2-(2-chloroethyl)-4-iodophenyl] carbamate?
[2-(2-chloroethyl)-4-iodophenyl] carbamate has a molecular weight of 325.53 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroethyl)-4-iodophenyl] carbamate is sourced from PubChem (CID 90304048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).