tert-butyl N-(4-cyano-2-iodo-5-methoxyphenyl)carbamate

C13H15IN2O3 — CID 11036117

IUPACtert-butyl N-(4-cyano-2-iodo-5-methoxyphenyl)carbamate
SMILESCOc1cc(NC(=O)OC(C)(C)C)c(I)cc1C#N
InChIInChI=1S/C13H15IN2O3/c1-13(2,3)19-12(17)16-10-6-11(18-4)8(7-15)5-9(10)14/h5-6H,1-4H3,(H,16,17)
InChIKeyVIWQPAQZRIZSRC-UHFFFAOYSA-N
MW374.18 g/mol
LogP3.52
Rot. Bonds2

About tert-butyl N-(4-cyano-2-iodo-5-methoxyphenyl)carbamate

tert-butyl N-(4-cyano-2-iodo-5-methoxyphenyl)carbamate (PubChem CID 11036117) has the molecular formula C13H15IN2O3 and a molecular weight of 374.18 g/mol. Its IUPAC name is tert-butyl N-(4-cyano-2-iodo-5-methoxyphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-cyano-2-iodo-5-methoxyphenyl)carbamate
PubChem CID11036117
Molecular FormulaC13H15IN2O3
Molecular Weight374.18 g/mol
Exact Mass374.01
IUPAC Nametert-butyl N-(4-cyano-2-iodo-5-methoxyphenyl)carbamate
SMILESCOc1cc(NC(=O)OC(C)(C)C)c(I)cc1C#N
InChIInChI=1S/C13H15IN2O3/c1-13(2,3)19-12(17)16-10-6-11(18-4)8(7-15)5-9(10)14/h5-6H,1-4H3,(H,16,17)
InChIKeyVIWQPAQZRIZSRC-UHFFFAOYSA-N
XLogP3.52
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.18
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-(4-cyano-2-iodo-5-methoxyphenyl)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 tert-butyl N-(4-cyano-2-iodo-5-methoxyphenyl)carbamate?
The IUPAC name of tert-butyl N-(4-cyano-2-iodo-5-methoxyphenyl)carbamate (CID 11036117) is tert-butyl N-(4-cyano-2-iodo-5-methoxyphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-cyano-2-iodo-5-methoxyphenyl)carbamate?
The canonical SMILES for tert-butyl N-(4-cyano-2-iodo-5-methoxyphenyl)carbamate is COc1cc(NC(=O)OC(C)(C)C)c(I)cc1C#N.
What is the InChIKey of tert-butyl N-(4-cyano-2-iodo-5-methoxyphenyl)carbamate?
The InChIKey is VIWQPAQZRIZSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O3/c1-13(2,3)19-12(17)16-10-6-11(18-4)8(7-15)5-9(10)14/h5-6H,1-4H3,(H,16,17).
What are the key properties of tert-butyl N-(4-cyano-2-iodo-5-methoxyphenyl)carbamate?
tert-butyl N-(4-cyano-2-iodo-5-methoxyphenyl)carbamate has a molecular weight of 374.18 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-cyano-2-iodo-5-methoxyphenyl)carbamate is sourced from PubChem (CID 11036117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).