benzyl N,N-bis(2-iodoethyl)carbamate

C12H15I2NO2 — CID 135084227

IUPACbenzyl N,N-bis(2-iodoethyl)carbamate
SMILESO=C(OCc1ccccc1)N(CCI)CCI
InChIInChI=1S/C12H15I2NO2/c13-6-8-15(9-7-14)12(16)17-10-11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKeySQTTZIDQVQQFTP-UHFFFAOYSA-N
MW459.07 g/mol
LogP3.50
Rot. Bonds6

About benzyl N,N-bis(2-iodoethyl)carbamate

benzyl N,N-bis(2-iodoethyl)carbamate (PubChem CID 135084227) has the molecular formula C12H15I2NO2 and a molecular weight of 459.07 g/mol. Its IUPAC name is benzyl N,N-bis(2-iodoethyl)carbamate.

Molecular Properties

Compound Namebenzyl N,N-bis(2-iodoethyl)carbamate
PubChem CID135084227
Molecular FormulaC12H15I2NO2
Molecular Weight459.07 g/mol
Exact Mass458.92
IUPAC Namebenzyl N,N-bis(2-iodoethyl)carbamate
SMILESO=C(OCc1ccccc1)N(CCI)CCI
InChIInChI=1S/C12H15I2NO2/c13-6-8-15(9-7-14)12(16)17-10-11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKeySQTTZIDQVQQFTP-UHFFFAOYSA-N
XLogP3.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.07
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze benzyl N,N-bis(2-iodoethyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N,N-bis(2-iodoethyl)carbamate?
The IUPAC name of benzyl N,N-bis(2-iodoethyl)carbamate (CID 135084227) is benzyl N,N-bis(2-iodoethyl)carbamate.
What is the SMILES notation for benzyl N,N-bis(2-iodoethyl)carbamate?
The canonical SMILES for benzyl N,N-bis(2-iodoethyl)carbamate is O=C(OCc1ccccc1)N(CCI)CCI.
What is the InChIKey of benzyl N,N-bis(2-iodoethyl)carbamate?
The InChIKey is SQTTZIDQVQQFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15I2NO2/c13-6-8-15(9-7-14)12(16)17-10-11-4-2-1-3-5-11/h1-5H,6-10H2.
What are the key properties of benzyl N,N-bis(2-iodoethyl)carbamate?
benzyl N,N-bis(2-iodoethyl)carbamate has a molecular weight of 459.07 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N,N-bis(2-iodoethyl)carbamate is sourced from PubChem (CID 135084227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).