tert-butyl 4-isocyanobenzoate

C12H13NO2 — CID 91619162

IUPACtert-butyl 4-isocyanobenzoate
SMILES[C-]#[N+]c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C12H13NO2/c1-12(2,3)15-11(14)9-5-7-10(13-4)8-6-9/h5-8H,1-3H3
InChIKeyRGQKDBWDGMIOCX-UHFFFAOYSA-N
MW203.24 g/mol
LogP3.19
Rot. Bonds1

About tert-butyl 4-isocyanobenzoate

tert-butyl 4-isocyanobenzoate (PubChem CID 91619162) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is tert-butyl 4-isocyanobenzoate.

Molecular Properties

Compound Nametert-butyl 4-isocyanobenzoate
PubChem CID91619162
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Nametert-butyl 4-isocyanobenzoate
SMILES[C-]#[N+]c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C12H13NO2/c1-12(2,3)15-11(14)9-5-7-10(13-4)8-6-9/h5-8H,1-3H3
InChIKeyRGQKDBWDGMIOCX-UHFFFAOYSA-N
XLogP3.19
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 53.19
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

ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
[tert-butyl(dimethyl)silyl] 4-isocyanobenzoate
CID 88538948
tert-butyl 4-(hydroxyamino)benzoate
CID 45089836
tert-butyl 4-(hydroxycarbamoyl)benzoate
CID 164566523
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
tert-butyl N-[3-[(4-isocyanobenzoyl)amino]propyl]carbamate
CID 140808849
CID 162139404
CID 162139404
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
tert-butyl 4-(4-acetylphenyl)benzoate
CID 143956110
tert-butyl 4-(dimethylcarbamoyl)benzoate
CID 138647687
tert-butyl 4-[(Z)-2-(4-bromophenyl)ethenyl]benzoate
CID 18647963
tert-butyl 4-[amino(dihydroxy)methyl]benzoate
CID 144609982

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-isocyanobenzoate?
The IUPAC name of tert-butyl 4-isocyanobenzoate (CID 91619162) is tert-butyl 4-isocyanobenzoate.
What is the SMILES notation for tert-butyl 4-isocyanobenzoate?
The canonical SMILES for tert-butyl 4-isocyanobenzoate is [C-]#[N+]c1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-isocyanobenzoate?
The InChIKey is RGQKDBWDGMIOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-12(2,3)15-11(14)9-5-7-10(13-4)8-6-9/h5-8H,1-3H3.
What are the key properties of tert-butyl 4-isocyanobenzoate?
tert-butyl 4-isocyanobenzoate has a molecular weight of 203.24 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-isocyanobenzoate is sourced from PubChem (CID 91619162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).