lithium N-(4,5-dimethoxycyclohexa-2,4-dien-1-ylidene)-2,2-dimethylpropanamide

C13H18LiNO3 — CID 10083125

IUPAClithium N-(4,5-dimethoxycyclohexa-2,4-dien-1-ylidene)-2,2-dimethylpropanamide
SMILESCOc1cc/c(=N\C(=O)C(C)(C)C)[cH-]c1OC.[Li+]
InChIInChI=1S/C13H18NO3.Li/c1-13(2,3)12(15)14-9-6-7-10(16-4)11(8-9)17-5;/h6-8H,1-5H3;/q-1;+1/b14-9+;
InChIKeyULEUJONBWYAJMU-KYIGKLDSSA-N
MW243.23 g/mol
LogP-1.10
Rot. Bonds2

About lithium N-(4,5-dimethoxycyclohexa-2,4-dien-1-ylidene)-2,2-dimethylpropanamide

lithium N-(4,5-dimethoxycyclohexa-2,4-dien-1-ylidene)-2,2-dimethylpropanamide (PubChem CID 10083125) has the molecular formula C13H18LiNO3 and a molecular weight of 243.23 g/mol. Its IUPAC name is lithium N-(4,5-dimethoxycyclohexa-2,4-dien-1-ylidene)-2,2-dimethylpropanamide.

Molecular Properties

Compound Namelithium N-(4,5-dimethoxycyclohexa-2,4-dien-1-ylidene)-2,2-dimethylpropanamide
PubChem CID10083125
Molecular FormulaC13H18LiNO3
Molecular Weight243.23 g/mol
Exact Mass243.14
IUPAC Namelithium N-(4,5-dimethoxycyclohexa-2,4-dien-1-ylidene)-2,2-dimethylpropanamide
SMILESCOc1cc/c(=N\C(=O)C(C)(C)C)[cH-]c1OC.[Li+]
InChIInChI=1S/C13H18NO3.Li/c1-13(2,3)12(15)14-9-6-7-10(16-4)11(8-9)17-5;/h6-8H,1-5H3;/q-1;+1/b14-9+;
InChIKeyULEUJONBWYAJMU-KYIGKLDSSA-N
XLogP-1.10
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 5-1.10
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

6-Methoxy-3,4-dihydro-1-benzazepin-2-one
CID 146170528
N-(4,5-dimethoxycyclohexa-2,4-dien-1-ylidene)acetamide
CID 91419256
5-Allyloxy-3,3,8-trimethylcarbostyril
CID 131719644
N-(4,5-dimethoxycyclohexa-2,4-dien-1-ylidene)-2,2-dimethylpropanamide
CID 10083126

Frequently Asked Questions

What is the IUPAC name of lithium N-(4,5-dimethoxycyclohexa-2,4-dien-1-ylidene)-2,2-dimethylpropanamide?
The IUPAC name of lithium N-(4,5-dimethoxycyclohexa-2,4-dien-1-ylidene)-2,2-dimethylpropanamide (CID 10083125) is lithium N-(4,5-dimethoxycyclohexa-2,4-dien-1-ylidene)-2,2-dimethylpropanamide.
What is the SMILES notation for lithium N-(4,5-dimethoxycyclohexa-2,4-dien-1-ylidene)-2,2-dimethylpropanamide?
The canonical SMILES for lithium N-(4,5-dimethoxycyclohexa-2,4-dien-1-ylidene)-2,2-dimethylpropanamide is COc1cc/c(=N\C(=O)C(C)(C)C)[cH-]c1OC.[Li+].
What is the InChIKey of lithium N-(4,5-dimethoxycyclohexa-2,4-dien-1-ylidene)-2,2-dimethylpropanamide?
The InChIKey is ULEUJONBWYAJMU-KYIGKLDSSA-N. The full InChI is InChI=1S/C13H18NO3.Li/c1-13(2,3)12(15)14-9-6-7-10(16-4)11(8-9)17-5;/h6-8H,1-5H3;/q-1;+1/b14-9+;.
What are the key properties of lithium N-(4,5-dimethoxycyclohexa-2,4-dien-1-ylidene)-2,2-dimethylpropanamide?
lithium N-(4,5-dimethoxycyclohexa-2,4-dien-1-ylidene)-2,2-dimethylpropanamide has a molecular weight of 243.23 g/mol, XLogP of -1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium N-(4,5-dimethoxycyclohexa-2,4-dien-1-ylidene)-2,2-dimethylpropanamide is sourced from PubChem (CID 10083125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).