tert-butyl 4-(2,2-dicyanoethenylamino)benzoate

C15H15N3O2 — CID 168545502

IUPACtert-butyl 4-(2,2-dicyanoethenylamino)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC=C(C#N)C#N)cc1
InChIInChI=1S/C15H15N3O2/c1-15(2,3)20-14(19)12-4-6-13(7-5-12)18-10-11(8-16)9-17/h4-7,10,18H,1-3H3
InChIKeyGPAWHZKKZAWPFS-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.98
Rot. Bonds3

About tert-butyl 4-(2,2-dicyanoethenylamino)benzoate

tert-butyl 4-(2,2-dicyanoethenylamino)benzoate (PubChem CID 168545502) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is tert-butyl 4-(2,2-dicyanoethenylamino)benzoate.

Molecular Properties

Compound Nametert-butyl 4-(2,2-dicyanoethenylamino)benzoate
PubChem CID168545502
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Nametert-butyl 4-(2,2-dicyanoethenylamino)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC=C(C#N)C#N)cc1
InChIInChI=1S/C15H15N3O2/c1-15(2,3)20-14(19)12-4-6-13(7-5-12)18-10-11(8-16)9-17/h4-7,10,18H,1-3H3
InChIKeyGPAWHZKKZAWPFS-UHFFFAOYSA-N
XLogP2.98
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-formamidobenzoate
CID 22291289
propan-2-yl 4-(2,2-dicyanoethenylamino)benzoate
CID 168545508
4-(2,2-dicyanoethenylamino)benzoic acid
CID 168511874
tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
CID 169346904
propyl 4-(2,2-dicyanoethenylamino)benzoate
CID 17134916
tert-butyl 4-(hydroxyamino)benzoate
CID 45089836
2-[4-(2,2-dicyanoethenylamino)phenyl]-2-methylpropanoic acid
CID 168542488
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]benzoate
CID 25179118
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-(2-cyanoethenyl)benzoate
CID 169484255
tert-butyl 3-[4-(2,2-dicyanoethenylamino)anilino]pyrrolidine-1-carboxylate
CID 168543800
4-(2,2-dicyanoethenylamino)-N,N-dipropylbenzamide
CID 17196267

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,2-dicyanoethenylamino)benzoate?
The IUPAC name of tert-butyl 4-(2,2-dicyanoethenylamino)benzoate (CID 168545502) is tert-butyl 4-(2,2-dicyanoethenylamino)benzoate.
What is the SMILES notation for tert-butyl 4-(2,2-dicyanoethenylamino)benzoate?
The canonical SMILES for tert-butyl 4-(2,2-dicyanoethenylamino)benzoate is CC(C)(C)OC(=O)c1ccc(NC=C(C#N)C#N)cc1.
What is the InChIKey of tert-butyl 4-(2,2-dicyanoethenylamino)benzoate?
The InChIKey is GPAWHZKKZAWPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-15(2,3)20-14(19)12-4-6-13(7-5-12)18-10-11(8-16)9-17/h4-7,10,18H,1-3H3.
What are the key properties of tert-butyl 4-(2,2-dicyanoethenylamino)benzoate?
tert-butyl 4-(2,2-dicyanoethenylamino)benzoate has a molecular weight of 269.30 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,2-dicyanoethenylamino)benzoate is sourced from PubChem (CID 168545502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).