tert-butyl 3-(1,2,2-tricyanoethenylamino)benzoate

C16H14N4O2 — CID 168606601

IUPACtert-butyl 3-(1,2,2-tricyanoethenylamino)benzoate
SMILESCC(C)(C)OC(=O)c1cccc(NC(C#N)=C(C#N)C#N)c1
InChIInChI=1S/C16H14N4O2/c1-16(2,3)22-15(21)11-5-4-6-13(7-11)20-14(10-19)12(8-17)9-18/h4-7,20H,1-3H3
InChIKeyXYTZIOKHCXQUHF-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.88
Rot. Bonds3

About tert-butyl 3-(1,2,2-tricyanoethenylamino)benzoate

tert-butyl 3-(1,2,2-tricyanoethenylamino)benzoate (PubChem CID 168606601) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is tert-butyl 3-(1,2,2-tricyanoethenylamino)benzoate.

Molecular Properties

Compound Nametert-butyl 3-(1,2,2-tricyanoethenylamino)benzoate
PubChem CID168606601
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Nametert-butyl 3-(1,2,2-tricyanoethenylamino)benzoate
SMILESCC(C)(C)OC(=O)c1cccc(NC(C#N)=C(C#N)C#N)c1
InChIInChI=1S/C16H14N4O2/c1-16(2,3)22-15(21)11-5-4-6-13(7-11)20-14(10-19)12(8-17)9-18/h4-7,20H,1-3H3
InChIKeyXYTZIOKHCXQUHF-UHFFFAOYSA-N
XLogP2.88
TPSA109.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamic acid
CID 139764509
2-(3-benzoylanilino)ethene-1,1,2-tricarbonitrile
CID 168606423
tert-butyl 3-(ethylamino)benzoate
CID 18375541
N-(4-methylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
CID 168608026
N-(4-methoxyphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
CID 168606757
N-(3,4-dimethylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
CID 168607008
tert-butyl azulene-5-carboxylate
CID 67371592
3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 6951350
tert-butyl N-[3-[[2-(cyanomethylamino)-2-oxoethyl]carbamoyl]phenyl]carbamate
CID 18421665
1-N,3-N-diphenyl-5-(1,2,2-tricyanoethenylamino)benzene-1,3-dicarboxamide
CID 168609387
N-(2,5-dimethoxyphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
CID 168610870
tert-butyl 3-[(4-ethylphenyl)methylamino]benzoate
CID 70963157

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,2,2-tricyanoethenylamino)benzoate?
The IUPAC name of tert-butyl 3-(1,2,2-tricyanoethenylamino)benzoate (CID 168606601) is tert-butyl 3-(1,2,2-tricyanoethenylamino)benzoate.
What is the SMILES notation for tert-butyl 3-(1,2,2-tricyanoethenylamino)benzoate?
The canonical SMILES for tert-butyl 3-(1,2,2-tricyanoethenylamino)benzoate is CC(C)(C)OC(=O)c1cccc(NC(C#N)=C(C#N)C#N)c1.
What is the InChIKey of tert-butyl 3-(1,2,2-tricyanoethenylamino)benzoate?
The InChIKey is XYTZIOKHCXQUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c1-16(2,3)22-15(21)11-5-4-6-13(7-11)20-14(10-19)12(8-17)9-18/h4-7,20H,1-3H3.
What are the key properties of tert-butyl 3-(1,2,2-tricyanoethenylamino)benzoate?
tert-butyl 3-(1,2,2-tricyanoethenylamino)benzoate has a molecular weight of 294.31 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,2,2-tricyanoethenylamino)benzoate is sourced from PubChem (CID 168606601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).