4-iodobutyl carbamate

C5H10INO2 — CID 54010506

IUPAC4-iodobutyl carbamate
SMILESNC(=O)OCCCCI
InChIInChI=1S/C5H10INO2/c6-3-1-2-4-9-5(7)8/h1-4H2,(H2,7,8)
InChIKeyMJJXICFGIMXVEM-UHFFFAOYSA-N
MW243.04 g/mol
LogP1.30
Rot. Bonds4

About 4-iodobutyl carbamate

4-iodobutyl carbamate (PubChem CID 54010506) has the molecular formula C5H10INO2 and a molecular weight of 243.04 g/mol. Its IUPAC name is 4-iodobutyl carbamate.

Molecular Properties

Compound Name4-iodobutyl carbamate
PubChem CID54010506
Molecular FormulaC5H10INO2
Molecular Weight243.04 g/mol
Exact Mass242.98
IUPAC Name4-iodobutyl carbamate
SMILESNC(=O)OCCCCI
InChIInChI=1S/C5H10INO2/c6-3-1-2-4-9-5(7)8/h1-4H2,(H2,7,8)
InChIKeyMJJXICFGIMXVEM-UHFFFAOYSA-N
XLogP1.30
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.04
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-iodobutyl 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 4-iodobutyl carbamate?
The IUPAC name of 4-iodobutyl carbamate (CID 54010506) is 4-iodobutyl carbamate.
What is the SMILES notation for 4-iodobutyl carbamate?
The canonical SMILES for 4-iodobutyl carbamate is NC(=O)OCCCCI.
What is the InChIKey of 4-iodobutyl carbamate?
The InChIKey is MJJXICFGIMXVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10INO2/c6-3-1-2-4-9-5(7)8/h1-4H2,(H2,7,8).
What are the key properties of 4-iodobutyl carbamate?
4-iodobutyl carbamate has a molecular weight of 243.04 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodobutyl carbamate is sourced from PubChem (CID 54010506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).