tert-butyl N-(4-cyanoanilino)carbamate

C12H15N3O2 — CID 11207040

IUPACtert-butyl N-(4-cyanoanilino)carbamate
SMILESCC(C)(C)OC(=O)NNc1ccc(C#N)cc1
InChIInChI=1S/C12H15N3O2/c1-12(2,3)17-11(16)15-14-10-6-4-9(8-13)5-7-10/h4-7,14H,1-3H3,(H,15,16)
InChIKeyQINUULBZDLNMAE-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.41
Rot. Bonds2

About tert-butyl N-(4-cyanoanilino)carbamate

tert-butyl N-(4-cyanoanilino)carbamate (PubChem CID 11207040) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is tert-butyl N-(4-cyanoanilino)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-cyanoanilino)carbamate
PubChem CID11207040
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Nametert-butyl N-(4-cyanoanilino)carbamate
SMILESCC(C)(C)OC(=O)NNc1ccc(C#N)cc1
InChIInChI=1S/C12H15N3O2/c1-12(2,3)17-11(16)15-14-10-6-4-9(8-13)5-7-10/h4-7,14H,1-3H3,(H,15,16)
InChIKeyQINUULBZDLNMAE-UHFFFAOYSA-N
XLogP2.41
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-cyanoanilino)carbamate?
The IUPAC name of tert-butyl N-(4-cyanoanilino)carbamate (CID 11207040) is tert-butyl N-(4-cyanoanilino)carbamate.
What is the SMILES notation for tert-butyl N-(4-cyanoanilino)carbamate?
The canonical SMILES for tert-butyl N-(4-cyanoanilino)carbamate is CC(C)(C)OC(=O)NNc1ccc(C#N)cc1.
What is the InChIKey of tert-butyl N-(4-cyanoanilino)carbamate?
The InChIKey is QINUULBZDLNMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-12(2,3)17-11(16)15-14-10-6-4-9(8-13)5-7-10/h4-7,14H,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-(4-cyanoanilino)carbamate?
tert-butyl N-(4-cyanoanilino)carbamate has a molecular weight of 233.27 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-cyanoanilino)carbamate is sourced from PubChem (CID 11207040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).