tert-butyl [(Z)-[cyano(phenyl)methylidene]amino] carbonate

C13H14N2O3 — CID 5365066

IUPACtert-butyl [(Z)-[cyano(phenyl)methylidene]amino] carbonate
SMILESCC(C)(C)OC(=O)O/N=C(\C#N)c1ccccc1
InChIInChI=1S/C13H14N2O3/c1-13(2,3)17-12(16)18-15-11(9-14)10-7-5-4-6-8-10/h4-8H,1-3H3/b15-11+
InChIKeyQQWYQAQQADNEIC-RVDMUPIBSA-N
MW246.27 g/mol
LogP2.87
Rot. Bonds2

About tert-butyl [(Z)-[cyano(phenyl)methylidene]amino] carbonate

tert-butyl [(Z)-[cyano(phenyl)methylidene]amino] carbonate (PubChem CID 5365066) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is tert-butyl [(Z)-[cyano(phenyl)methylidene]amino] carbonate.

Molecular Properties

Compound Nametert-butyl [(Z)-[cyano(phenyl)methylidene]amino] carbonate
PubChem CID5365066
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Nametert-butyl [(Z)-[cyano(phenyl)methylidene]amino] carbonate
SMILESCC(C)(C)OC(=O)O/N=C(\C#N)c1ccccc1
InChIInChI=1S/C13H14N2O3/c1-13(2,3)17-12(16)18-15-11(9-14)10-7-5-4-6-8-10/h4-8H,1-3H3/b15-11+
InChIKeyQQWYQAQQADNEIC-RVDMUPIBSA-N
XLogP2.87
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [(Z)-[cyano(phenyl)methylidene]amino] carbonate?
The IUPAC name of tert-butyl [(Z)-[cyano(phenyl)methylidene]amino] carbonate (CID 5365066) is tert-butyl [(Z)-[cyano(phenyl)methylidene]amino] carbonate.
What is the SMILES notation for tert-butyl [(Z)-[cyano(phenyl)methylidene]amino] carbonate?
The canonical SMILES for tert-butyl [(Z)-[cyano(phenyl)methylidene]amino] carbonate is CC(C)(C)OC(=O)O/N=C(\C#N)c1ccccc1.
What is the InChIKey of tert-butyl [(Z)-[cyano(phenyl)methylidene]amino] carbonate?
The InChIKey is QQWYQAQQADNEIC-RVDMUPIBSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-13(2,3)17-12(16)18-15-11(9-14)10-7-5-4-6-8-10/h4-8H,1-3H3/b15-11+.
What are the key properties of tert-butyl [(Z)-[cyano(phenyl)methylidene]amino] carbonate?
tert-butyl [(Z)-[cyano(phenyl)methylidene]amino] carbonate has a molecular weight of 246.27 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(Z)-[cyano(phenyl)methylidene]amino] carbonate is sourced from PubChem (CID 5365066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).