1-methyliodanuidylbutan-2-yl carbamate

C6H13INO2- — CID 163440601

IUPAC1-methyliodanuidylbutan-2-yl carbamate
SMILESCCC(C[I-]C)OC(N)=O
InChIInChI=1S/C6H13INO2/c1-3-5(4-7-2)10-6(8)9/h5H,3-4H2,1-2H3,(H2,8,9)/q-1
InChIKeyIZYNRIMIQDKJLA-UHFFFAOYSA-N
MW258.08 g/mol
LogP-2.42
Rot. Bonds4

About 1-methyliodanuidylbutan-2-yl carbamate

1-methyliodanuidylbutan-2-yl carbamate (PubChem CID 163440601) has the molecular formula C6H13INO2- and a molecular weight of 258.08 g/mol. Its IUPAC name is 1-methyliodanuidylbutan-2-yl carbamate.

Molecular Properties

Compound Name1-methyliodanuidylbutan-2-yl carbamate
PubChem CID163440601
Molecular FormulaC6H13INO2-
Molecular Weight258.08 g/mol
Exact Mass258.00
IUPAC Name1-methyliodanuidylbutan-2-yl carbamate
SMILESCCC(C[I-]C)OC(N)=O
InChIInChI=1S/C6H13INO2/c1-3-5(4-7-2)10-6(8)9/h5H,3-4H2,1-2H3,(H2,8,9)/q-1
InChIKeyIZYNRIMIQDKJLA-UHFFFAOYSA-N
XLogP-2.42
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.08
LogP ≤ 5-2.42
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'}

Analyze 1-methyliodanuidylbutan-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 1-methyliodanuidylbutan-2-yl carbamate?
The IUPAC name of 1-methyliodanuidylbutan-2-yl carbamate (CID 163440601) is 1-methyliodanuidylbutan-2-yl carbamate.
What is the SMILES notation for 1-methyliodanuidylbutan-2-yl carbamate?
The canonical SMILES for 1-methyliodanuidylbutan-2-yl carbamate is CCC(C[I-]C)OC(N)=O.
What is the InChIKey of 1-methyliodanuidylbutan-2-yl carbamate?
The InChIKey is IZYNRIMIQDKJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13INO2/c1-3-5(4-7-2)10-6(8)9/h5H,3-4H2,1-2H3,(H2,8,9)/q-1.
What are the key properties of 1-methyliodanuidylbutan-2-yl carbamate?
1-methyliodanuidylbutan-2-yl carbamate has a molecular weight of 258.08 g/mol, XLogP of -2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyliodanuidylbutan-2-yl carbamate is sourced from PubChem (CID 163440601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).