tert-butyl N-(3-isocyanophenyl)carbamate

C12H14N2O2 — CID 22714972

IUPACtert-butyl N-(3-isocyanophenyl)carbamate
SMILES[C-]#[N+]c1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C12H14N2O2/c1-12(2,3)16-11(15)14-10-7-5-6-9(8-10)13-4/h5-8H,1-3H3,(H,14,15)
InChIKeyLLLZYBNHWMEXLB-UHFFFAOYSA-N
MW218.26 g/mol
LogP3.58
Rot. Bonds1

About tert-butyl N-(3-isocyanophenyl)carbamate

tert-butyl N-(3-isocyanophenyl)carbamate (PubChem CID 22714972) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is tert-butyl N-(3-isocyanophenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-isocyanophenyl)carbamate
PubChem CID22714972
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Nametert-butyl N-(3-isocyanophenyl)carbamate
SMILES[C-]#[N+]c1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C12H14N2O2/c1-12(2,3)16-11(15)14-10-7-5-6-9(8-10)13-4/h5-8H,1-3H3,(H,14,15)
InChIKeyLLLZYBNHWMEXLB-UHFFFAOYSA-N
XLogP3.58
TPSA42.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 tert-butyl N-(3-isocyanophenyl)carbamate?
The IUPAC name of tert-butyl N-(3-isocyanophenyl)carbamate (CID 22714972) is tert-butyl N-(3-isocyanophenyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-isocyanophenyl)carbamate?
The canonical SMILES for tert-butyl N-(3-isocyanophenyl)carbamate is [C-]#[N+]c1cccc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-(3-isocyanophenyl)carbamate?
The InChIKey is LLLZYBNHWMEXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-12(2,3)16-11(15)14-10-7-5-6-9(8-10)13-4/h5-8H,1-3H3,(H,14,15).
What are the key properties of tert-butyl N-(3-isocyanophenyl)carbamate?
tert-butyl N-(3-isocyanophenyl)carbamate has a molecular weight of 218.26 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-isocyanophenyl)carbamate is sourced from PubChem (CID 22714972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).