methyl N-[2-(iodomethyl)hexylidene]carbamate

C9H16INO2 — CID 163554904

IUPACmethyl N-[2-(iodomethyl)hexylidene]carbamate
SMILESCCCCC(C=NC(=O)OC)CI
InChIInChI=1S/C9H16INO2/c1-3-4-5-8(6-10)7-11-9(12)13-2/h7-8H,3-6H2,1-2H3
InChIKeyFMEZVCGJOXJLLQ-UHFFFAOYSA-N
MW297.14 g/mol
LogP3.07
Rot. Bonds5

About methyl N-[2-(iodomethyl)hexylidene]carbamate

methyl N-[2-(iodomethyl)hexylidene]carbamate (PubChem CID 163554904) has the molecular formula C9H16INO2 and a molecular weight of 297.14 g/mol. Its IUPAC name is methyl N-[2-(iodomethyl)hexylidene]carbamate.

Molecular Properties

Compound Namemethyl N-[2-(iodomethyl)hexylidene]carbamate
PubChem CID163554904
Molecular FormulaC9H16INO2
Molecular Weight297.14 g/mol
Exact Mass297.02
IUPAC Namemethyl N-[2-(iodomethyl)hexylidene]carbamate
SMILESCCCCC(C=NC(=O)OC)CI
InChIInChI=1S/C9H16INO2/c1-3-4-5-8(6-10)7-11-9(12)13-2/h7-8H,3-6H2,1-2H3
InChIKeyFMEZVCGJOXJLLQ-UHFFFAOYSA-N
XLogP3.07
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.14
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl N-[2-(iodomethyl)hexylidene]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

methyl N-(2-methylhexylidene)carbamate
CID 56613311

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(iodomethyl)hexylidene]carbamate?
The IUPAC name of methyl N-[2-(iodomethyl)hexylidene]carbamate (CID 163554904) is methyl N-[2-(iodomethyl)hexylidene]carbamate.
What is the SMILES notation for methyl N-[2-(iodomethyl)hexylidene]carbamate?
The canonical SMILES for methyl N-[2-(iodomethyl)hexylidene]carbamate is CCCCC(C=NC(=O)OC)CI.
What is the InChIKey of methyl N-[2-(iodomethyl)hexylidene]carbamate?
The InChIKey is FMEZVCGJOXJLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16INO2/c1-3-4-5-8(6-10)7-11-9(12)13-2/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl N-[2-(iodomethyl)hexylidene]carbamate?
methyl N-[2-(iodomethyl)hexylidene]carbamate has a molecular weight of 297.14 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(iodomethyl)hexylidene]carbamate is sourced from PubChem (CID 163554904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).