lithium tert-butyl (NZ)-N-(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-ylidenecarbamate

C11H14LiNO2 — CID 10560156

IUPAClithium tert-butyl (NZ)-N-(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-ylidenecarbamate
SMILESCC(C)(C)OC(=O)N=[13c]1[13cH][13cH][13cH][13cH][13cH-]1.[Li+]
InChIInChI=1S/C11H14NO2.Li/c1-11(2,3)14-10(13)12-9-7-5-4-6-8-9;/h4-8H,1-3H3;/q-1;+1/i4+1,5+1,6+1,7+1,8+1,9+1;
InChIKeyGFOOMUUVKKAYGP-FBTUAIPWSA-N
MW205.13 g/mol
LogP-0.75
Rot. Bonds

About lithium tert-butyl (NZ)-N-(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-ylidenecarbamate

lithium tert-butyl (NZ)-N-(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-ylidenecarbamate (PubChem CID 10560156) has the molecular formula C11H14LiNO2 and a molecular weight of 205.13 g/mol. Its IUPAC name is lithium tert-butyl (NZ)-N-(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-ylidenecarbamate.

Molecular Properties

Compound Namelithium tert-butyl (NZ)-N-(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-ylidenecarbamate
PubChem CID10560156
Molecular FormulaC11H14LiNO2
Molecular Weight205.13 g/mol
Exact Mass205.14
IUPAC Namelithium tert-butyl (NZ)-N-(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-ylidenecarbamate
SMILESCC(C)(C)OC(=O)N=[13c]1[13cH][13cH][13cH][13cH][13cH-]1.[Li+]
InChIInChI=1S/C11H14NO2.Li/c1-11(2,3)14-10(13)12-9-7-5-4-6-8-9;/h4-8H,1-3H3;/q-1;+1/i4+1,5+1,6+1,7+1,8+1,9+1;
InChIKeyGFOOMUUVKKAYGP-FBTUAIPWSA-N
XLogP-0.75
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.13
LogP ≤ 5-0.75
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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Related Compounds

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bis(tert-butyl N-cyclopenta-1,3-dien-1-ylcarbamate);iron
CID 175687815
phenyl (NE)-N-[(2-methylpropan-2-yl)oxycarbonylimino]carbamate
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tert-butyl N-cyclopenta-1,3-dien-1-ylcarbamate;cyclopenta-1,3-diene;iron(2+)
CID 44630163
tert-butyl (NZ)-N-[amino-(2-chlorophenyl)methylidene]carbamate
CID 82482108
tert-butyl (NE)-N-(2-oxo-1H-quinolin-4-ylidene)carbamate
CID 137172768
tert-butyl (NZ)-N-(1-acetyl-2-oxoindol-3-ylidene)carbamate
CID 138974953
tert-butyl (NE)-N-[(E)-3-phenylprop-2-enylidene]carbamate
CID 11195611
CID 71111006
CID 71111006
tert-butyl 2-hydroxybenzoate;cobalt
CID 70348779
tert-butyl (NE)-N-[(2-bromophenyl)methylidene]carbamate
CID 11666353

Frequently Asked Questions

What is the IUPAC name of lithium tert-butyl (NZ)-N-(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-ylidenecarbamate?
The IUPAC name of lithium tert-butyl (NZ)-N-(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-ylidenecarbamate (CID 10560156) is lithium tert-butyl (NZ)-N-(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-ylidenecarbamate.
What is the SMILES notation for lithium tert-butyl (NZ)-N-(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-ylidenecarbamate?
The canonical SMILES for lithium tert-butyl (NZ)-N-(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-ylidenecarbamate is CC(C)(C)OC(=O)N=[13c]1[13cH][13cH][13cH][13cH][13cH-]1.[Li+].
What is the InChIKey of lithium tert-butyl (NZ)-N-(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-ylidenecarbamate?
The InChIKey is GFOOMUUVKKAYGP-FBTUAIPWSA-N. The full InChI is InChI=1S/C11H14NO2.Li/c1-11(2,3)14-10(13)12-9-7-5-4-6-8-9;/h4-8H,1-3H3;/q-1;+1/i4+1,5+1,6+1,7+1,8+1,9+1;.
What are the key properties of lithium tert-butyl (NZ)-N-(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-ylidenecarbamate?
lithium tert-butyl (NZ)-N-(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-ylidenecarbamate has a molecular weight of 205.13 g/mol, XLogP of -0.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium tert-butyl (NZ)-N-(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-ylidenecarbamate is sourced from PubChem (CID 10560156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).