lithium phenyl N,N-diethylcarbamate

C11H14LiNO2 — CID 25258917

IUPAClithium phenyl N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1[c-]cccc1.[Li+]
InChIInChI=1S/C11H14NO2.Li/c1-3-12(4-2)11(13)14-10-8-6-5-7-9-10;/h5-8H,3-4H2,1-2H3;/q-1;+1
InChIKeyCAEZVHMUJNAWES-UHFFFAOYSA-N
MW199.18 g/mol
LogP-0.67
Rot. Bonds3

About lithium phenyl N,N-diethylcarbamate

lithium phenyl N,N-diethylcarbamate (PubChem CID 25258917) has the molecular formula C11H14LiNO2 and a molecular weight of 199.18 g/mol. Its IUPAC name is lithium phenyl N,N-diethylcarbamate.

Molecular Properties

Compound Namelithium phenyl N,N-diethylcarbamate
PubChem CID25258917
Molecular FormulaC11H14LiNO2
Molecular Weight199.18 g/mol
Exact Mass199.12
IUPAC Namelithium phenyl N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1[c-]cccc1.[Li+]
InChIInChI=1S/C11H14NO2.Li/c1-3-12(4-2)11(13)14-10-8-6-5-7-9-10;/h5-8H,3-4H2,1-2H3;/q-1;+1
InChIKeyCAEZVHMUJNAWES-UHFFFAOYSA-N
XLogP-0.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.18
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium phenyl N,N-diethylcarbamate?
The IUPAC name of lithium phenyl N,N-diethylcarbamate (CID 25258917) is lithium phenyl N,N-diethylcarbamate.
What is the SMILES notation for lithium phenyl N,N-diethylcarbamate?
The canonical SMILES for lithium phenyl N,N-diethylcarbamate is CCN(CC)C(=O)Oc1[c-]cccc1.[Li+].
What is the InChIKey of lithium phenyl N,N-diethylcarbamate?
The InChIKey is CAEZVHMUJNAWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14NO2.Li/c1-3-12(4-2)11(13)14-10-8-6-5-7-9-10;/h5-8H,3-4H2,1-2H3;/q-1;+1.
What are the key properties of lithium phenyl N,N-diethylcarbamate?
lithium phenyl N,N-diethylcarbamate has a molecular weight of 199.18 g/mol, XLogP of -0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium phenyl N,N-diethylcarbamate is sourced from PubChem (CID 25258917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).