lithium (3-methoxybenzene-2-id-1-yl) N,N-diethylcarbamate

C12H16LiNO3 — CID 25258688

IUPAClithium (3-methoxybenzene-2-id-1-yl) N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1[c-]c(OC)ccc1.[Li+]
InChIInChI=1S/C12H16NO3.Li/c1-4-13(5-2)12(14)16-11-8-6-7-10(9-11)15-3;/h6-8H,4-5H2,1-3H3;/q-1;+1
InChIKeyUFKWRBUKJMPLRT-UHFFFAOYSA-N
MW229.21 g/mol
LogP-0.66
Rot. Bonds4

About lithium (3-methoxybenzene-2-id-1-yl) N,N-diethylcarbamate

lithium (3-methoxybenzene-2-id-1-yl) N,N-diethylcarbamate (PubChem CID 25258688) has the molecular formula C12H16LiNO3 and a molecular weight of 229.21 g/mol. Its IUPAC name is lithium (3-methoxybenzene-2-id-1-yl) N,N-diethylcarbamate.

Molecular Properties

Compound Namelithium (3-methoxybenzene-2-id-1-yl) N,N-diethylcarbamate
PubChem CID25258688
Molecular FormulaC12H16LiNO3
Molecular Weight229.21 g/mol
Exact Mass229.13
IUPAC Namelithium (3-methoxybenzene-2-id-1-yl) N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1[c-]c(OC)ccc1.[Li+]
InChIInChI=1S/C12H16NO3.Li/c1-4-13(5-2)12(14)16-11-8-6-7-10(9-11)15-3;/h6-8H,4-5H2,1-3H3;/q-1;+1
InChIKeyUFKWRBUKJMPLRT-UHFFFAOYSA-N
XLogP-0.66
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,3-dihydroxyphenyl) N,N-diethylcarbamate
CID 131845695
(2-acetyl-3-chlorophenyl) N,N-diethylcarbamate
CID 10945491
(3-formylphenyl) N,N-diethylcarbamate
CID 46832010
(4-benzylphenyl) N,N-diethylcarbamate
CID 22414998
[3-(trifluoromethyl)phenyl] N,N-diethylcarbamate
CID 102099488
[2,2-difluoro-1-(3-methoxyphenyl)ethenyl] N,N-diethylcarbamate
CID 101052875
(Z)-N,N-diethyl-3-(3-methoxyphenyl)prop-2-enamide
CID 97304942
(3,5-dimethoxy-2-pyridin-4-ylphenyl) N,N-diethylcarbamate
CID 24851364
methyl (E)-3-[2-(diethylcarbamoyloxy)-5-methoxyphenyl]prop-2-enoate
CID 71604823
(2,6-dichloro-3-pyridinyl) N,N-diethylcarbamate
CID 57052459
S-(3-methoxyphenyl) N,N-diethylcarbamothioate
CID 10847603
[4-tert-butyl-2-(3-methoxyphenyl)phenyl] N,N-diethylcarbamate
CID 44551915

Frequently Asked Questions

What is the IUPAC name of lithium (3-methoxybenzene-2-id-1-yl) N,N-diethylcarbamate?
The IUPAC name of lithium (3-methoxybenzene-2-id-1-yl) N,N-diethylcarbamate (CID 25258688) is lithium (3-methoxybenzene-2-id-1-yl) N,N-diethylcarbamate.
What is the SMILES notation for lithium (3-methoxybenzene-2-id-1-yl) N,N-diethylcarbamate?
The canonical SMILES for lithium (3-methoxybenzene-2-id-1-yl) N,N-diethylcarbamate is CCN(CC)C(=O)Oc1[c-]c(OC)ccc1.[Li+].
What is the InChIKey of lithium (3-methoxybenzene-2-id-1-yl) N,N-diethylcarbamate?
The InChIKey is UFKWRBUKJMPLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16NO3.Li/c1-4-13(5-2)12(14)16-11-8-6-7-10(9-11)15-3;/h6-8H,4-5H2,1-3H3;/q-1;+1.
What are the key properties of lithium (3-methoxybenzene-2-id-1-yl) N,N-diethylcarbamate?
lithium (3-methoxybenzene-2-id-1-yl) N,N-diethylcarbamate has a molecular weight of 229.21 g/mol, XLogP of -0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (3-methoxybenzene-2-id-1-yl) N,N-diethylcarbamate is sourced from PubChem (CID 25258688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).