tert-butyl N-(6-cyano-1-iodonaphthalen-2-yl)carbamate

C16H15IN2O2 — CID 57343042

IUPACtert-butyl N-(6-cyano-1-iodonaphthalen-2-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2cc(C#N)ccc2c1I
InChIInChI=1S/C16H15IN2O2/c1-16(2,3)21-15(20)19-13-7-5-11-8-10(9-18)4-6-12(11)14(13)17/h4-8H,1-3H3,(H,19,20)
InChIKeyRIYJDXASIOWHHD-UHFFFAOYSA-N
MW394.21 g/mol
LogP4.66
Rot. Bonds1

About tert-butyl N-(6-cyano-1-iodonaphthalen-2-yl)carbamate

tert-butyl N-(6-cyano-1-iodonaphthalen-2-yl)carbamate (PubChem CID 57343042) has the molecular formula C16H15IN2O2 and a molecular weight of 394.21 g/mol. Its IUPAC name is tert-butyl N-(6-cyano-1-iodonaphthalen-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-cyano-1-iodonaphthalen-2-yl)carbamate
PubChem CID57343042
Molecular FormulaC16H15IN2O2
Molecular Weight394.21 g/mol
Exact Mass394.02
IUPAC Nametert-butyl N-(6-cyano-1-iodonaphthalen-2-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2cc(C#N)ccc2c1I
InChIInChI=1S/C16H15IN2O2/c1-16(2,3)21-15(20)19-13-7-5-11-8-10(9-18)4-6-12(11)14(13)17/h4-8H,1-3H3,(H,19,20)
InChIKeyRIYJDXASIOWHHD-UHFFFAOYSA-N
XLogP4.66
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.21
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-(6-cyano-1-iodonaphthalen-2-yl)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-(6-cyano-1-iodonaphthalen-2-yl)carbamate?
The IUPAC name of tert-butyl N-(6-cyano-1-iodonaphthalen-2-yl)carbamate (CID 57343042) is tert-butyl N-(6-cyano-1-iodonaphthalen-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(6-cyano-1-iodonaphthalen-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(6-cyano-1-iodonaphthalen-2-yl)carbamate is CC(C)(C)OC(=O)Nc1ccc2cc(C#N)ccc2c1I.
What is the InChIKey of tert-butyl N-(6-cyano-1-iodonaphthalen-2-yl)carbamate?
The InChIKey is RIYJDXASIOWHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IN2O2/c1-16(2,3)21-15(20)19-13-7-5-11-8-10(9-18)4-6-12(11)14(13)17/h4-8H,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-(6-cyano-1-iodonaphthalen-2-yl)carbamate?
tert-butyl N-(6-cyano-1-iodonaphthalen-2-yl)carbamate has a molecular weight of 394.21 g/mol, XLogP of 4.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-cyano-1-iodonaphthalen-2-yl)carbamate is sourced from PubChem (CID 57343042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).