[3-(iodoamino)-2,3-dihydro-1H-inden-5-yl] N-methylcarbamate

C11H13IN2O2 — CID 87814354

IUPAC[3-(iodoamino)-2,3-dihydro-1H-inden-5-yl] N-methylcarbamate
SMILESCNC(=O)Oc1ccc2c(c1)C(NI)CC2
InChIInChI=1S/C11H13IN2O2/c1-13-11(15)16-8-4-2-7-3-5-10(14-12)9(7)6-8/h2,4,6,10,14H,3,5H2,1H3,(H,13,15)
InChIKeyJUFBETMNEFVJRS-UHFFFAOYSA-N
MW332.14 g/mol
LogP2.33
Rot. Bonds2

About [3-(iodoamino)-2,3-dihydro-1H-inden-5-yl] N-methylcarbamate

[3-(iodoamino)-2,3-dihydro-1H-inden-5-yl] N-methylcarbamate (PubChem CID 87814354) has the molecular formula C11H13IN2O2 and a molecular weight of 332.14 g/mol. Its IUPAC name is [3-(iodoamino)-2,3-dihydro-1H-inden-5-yl] N-methylcarbamate.

Molecular Properties

Compound Name[3-(iodoamino)-2,3-dihydro-1H-inden-5-yl] N-methylcarbamate
PubChem CID87814354
Molecular FormulaC11H13IN2O2
Molecular Weight332.14 g/mol
Exact Mass332.00
IUPAC Name[3-(iodoamino)-2,3-dihydro-1H-inden-5-yl] N-methylcarbamate
SMILESCNC(=O)Oc1ccc2c(c1)C(NI)CC2
InChIInChI=1S/C11H13IN2O2/c1-13-11(15)16-8-4-2-7-3-5-10(14-12)9(7)6-8/h2,4,6,10,14H,3,5H2,1H3,(H,13,15)
InChIKeyJUFBETMNEFVJRS-UHFFFAOYSA-N
XLogP2.33
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.14
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(iodoamino)-2,3-dihydro-1H-inden-5-yl] N-methylcarbamate?
The IUPAC name of [3-(iodoamino)-2,3-dihydro-1H-inden-5-yl] N-methylcarbamate (CID 87814354) is [3-(iodoamino)-2,3-dihydro-1H-inden-5-yl] N-methylcarbamate.
What is the SMILES notation for [3-(iodoamino)-2,3-dihydro-1H-inden-5-yl] N-methylcarbamate?
The canonical SMILES for [3-(iodoamino)-2,3-dihydro-1H-inden-5-yl] N-methylcarbamate is CNC(=O)Oc1ccc2c(c1)C(NI)CC2.
What is the InChIKey of [3-(iodoamino)-2,3-dihydro-1H-inden-5-yl] N-methylcarbamate?
The InChIKey is JUFBETMNEFVJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IN2O2/c1-13-11(15)16-8-4-2-7-3-5-10(14-12)9(7)6-8/h2,4,6,10,14H,3,5H2,1H3,(H,13,15).
What are the key properties of [3-(iodoamino)-2,3-dihydro-1H-inden-5-yl] N-methylcarbamate?
[3-(iodoamino)-2,3-dihydro-1H-inden-5-yl] N-methylcarbamate has a molecular weight of 332.14 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(iodoamino)-2,3-dihydro-1H-inden-5-yl] N-methylcarbamate is sourced from PubChem (CID 87814354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).