lithium tert-butyl (NZ)-N-(4-methoxycyclohexa-2,4-dien-1-ylidene)carbamate

C12H16LiNO3 — CID 10799409

IUPAClithium tert-butyl (NZ)-N-(4-methoxycyclohexa-2,4-dien-1-ylidene)carbamate
SMILESCOc1ccc(=NC(=O)OC(C)(C)C)[cH-]c1.[Li+]
InChIInChI=1S/C12H16NO3.Li/c1-12(2,3)16-11(14)13-9-5-7-10(15-4)8-6-9;/h5-8H,1-4H3;/q-1;+1
InChIKeyRTTDTHFYEUYSGW-UHFFFAOYSA-N
MW229.21 g/mol
LogP-0.75
Rot. Bonds1

About lithium tert-butyl (NZ)-N-(4-methoxycyclohexa-2,4-dien-1-ylidene)carbamate

lithium tert-butyl (NZ)-N-(4-methoxycyclohexa-2,4-dien-1-ylidene)carbamate (PubChem CID 10799409) has the molecular formula C12H16LiNO3 and a molecular weight of 229.21 g/mol. Its IUPAC name is lithium tert-butyl (NZ)-N-(4-methoxycyclohexa-2,4-dien-1-ylidene)carbamate.

Molecular Properties

Compound Namelithium tert-butyl (NZ)-N-(4-methoxycyclohexa-2,4-dien-1-ylidene)carbamate
PubChem CID10799409
Molecular FormulaC12H16LiNO3
Molecular Weight229.21 g/mol
Exact Mass229.13
IUPAC Namelithium tert-butyl (NZ)-N-(4-methoxycyclohexa-2,4-dien-1-ylidene)carbamate
SMILESCOc1ccc(=NC(=O)OC(C)(C)C)[cH-]c1.[Li+]
InChIInChI=1S/C12H16NO3.Li/c1-12(2,3)16-11(14)13-9-5-7-10(15-4)8-6-9;/h5-8H,1-4H3;/q-1;+1
InChIKeyRTTDTHFYEUYSGW-UHFFFAOYSA-N
XLogP-0.75
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 5-0.75
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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Frequently Asked Questions

What is the IUPAC name of lithium tert-butyl (NZ)-N-(4-methoxycyclohexa-2,4-dien-1-ylidene)carbamate?
The IUPAC name of lithium tert-butyl (NZ)-N-(4-methoxycyclohexa-2,4-dien-1-ylidene)carbamate (CID 10799409) is lithium tert-butyl (NZ)-N-(4-methoxycyclohexa-2,4-dien-1-ylidene)carbamate.
What is the SMILES notation for lithium tert-butyl (NZ)-N-(4-methoxycyclohexa-2,4-dien-1-ylidene)carbamate?
The canonical SMILES for lithium tert-butyl (NZ)-N-(4-methoxycyclohexa-2,4-dien-1-ylidene)carbamate is COc1ccc(=NC(=O)OC(C)(C)C)[cH-]c1.[Li+].
What is the InChIKey of lithium tert-butyl (NZ)-N-(4-methoxycyclohexa-2,4-dien-1-ylidene)carbamate?
The InChIKey is RTTDTHFYEUYSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16NO3.Li/c1-12(2,3)16-11(14)13-9-5-7-10(15-4)8-6-9;/h5-8H,1-4H3;/q-1;+1.
What are the key properties of lithium tert-butyl (NZ)-N-(4-methoxycyclohexa-2,4-dien-1-ylidene)carbamate?
lithium tert-butyl (NZ)-N-(4-methoxycyclohexa-2,4-dien-1-ylidene)carbamate has a molecular weight of 229.21 g/mol, XLogP of -0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium tert-butyl (NZ)-N-(4-methoxycyclohexa-2,4-dien-1-ylidene)carbamate is sourced from PubChem (CID 10799409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).