tert-butyl N-[5-(1,2,2-tricyanoethenylamino)-1,2-benzoxazol-3-yl]carbamate

C17H14N6O3 — CID 168609915

IUPACtert-butyl N-[5-(1,2,2-tricyanoethenylamino)-1,2-benzoxazol-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1noc2ccc(NC(C#N)=C(C#N)C#N)cc12
InChIInChI=1S/C17H14N6O3/c1-17(2,3)25-16(24)22-15-12-6-11(4-5-14(12)26-23-15)21-13(9-20)10(7-18)8-19/h4-6,21H,1-3H3,(H,22,23,24)
InChIKeyKWTKBQQAMYESGW-UHFFFAOYSA-N
MW350.34 g/mol
LogP3.41
Rot. Bonds3

About tert-butyl N-[5-(1,2,2-tricyanoethenylamino)-1,2-benzoxazol-3-yl]carbamate

tert-butyl N-[5-(1,2,2-tricyanoethenylamino)-1,2-benzoxazol-3-yl]carbamate (PubChem CID 168609915) has the molecular formula C17H14N6O3 and a molecular weight of 350.34 g/mol. Its IUPAC name is tert-butyl N-[5-(1,2,2-tricyanoethenylamino)-1,2-benzoxazol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(1,2,2-tricyanoethenylamino)-1,2-benzoxazol-3-yl]carbamate
PubChem CID168609915
Molecular FormulaC17H14N6O3
Molecular Weight350.34 g/mol
Exact Mass350.11
IUPAC Nametert-butyl N-[5-(1,2,2-tricyanoethenylamino)-1,2-benzoxazol-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1noc2ccc(NC(C#N)=C(C#N)C#N)cc12
InChIInChI=1S/C17H14N6O3/c1-17(2,3)25-16(24)22-15-12-6-11(4-5-14(12)26-23-15)21-13(9-20)10(7-18)8-19/h4-6,21H,1-3H3,(H,22,23,24)
InChIKeyKWTKBQQAMYESGW-UHFFFAOYSA-N
XLogP3.41
TPSA147.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(5-formamido-1,2-benzoxazol-3-yl)carbamate
CID 168652006
tert-butyl N-(5-chloro-1,2-benzoxazol-3-yl)carbamate
CID 102538020
tert-butyl N-[5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-1,2-benzoxazol-3-yl]carbamate
CID 169346051
tert-butyl N-(6-nitro-1,2-benzoxazol-3-yl)carbamate
CID 155691162
tert-butyl N-[4-bromo-3-(1,2,2-tricyanoethenylamino)phenyl]carbamate
CID 168610066
tert-butyl 3-(1,2,2-tricyanoethenylamino)benzoate
CID 168606601
methyl 5-(1,2,2-tricyanoethenylamino)-1,3-benzoxazole-2-carboxylate
CID 168608931
tert-butyl N-(2-methyl-1,3-benzoxazol-5-yl)carbamate
CID 65142575
tert-butyl N-[3-(1-fluoropentyl)-1,2-benzoxazol-6-yl]carbamate
CID 134190155
tert-butyl 2-oxo-7-(1,2,2-tricyanoethenylamino)-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate
CID 168610028
methyl 5-(1,2,2-tricyanoethenylamino)-1H-indazole-3-carboxylate
CID 168609857
tert-butyl N-[2-[(5-nitro-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate
CID 15453945

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(1,2,2-tricyanoethenylamino)-1,2-benzoxazol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(1,2,2-tricyanoethenylamino)-1,2-benzoxazol-3-yl]carbamate (CID 168609915) is tert-butyl N-[5-(1,2,2-tricyanoethenylamino)-1,2-benzoxazol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(1,2,2-tricyanoethenylamino)-1,2-benzoxazol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(1,2,2-tricyanoethenylamino)-1,2-benzoxazol-3-yl]carbamate is CC(C)(C)OC(=O)Nc1noc2ccc(NC(C#N)=C(C#N)C#N)cc12.
What is the InChIKey of tert-butyl N-[5-(1,2,2-tricyanoethenylamino)-1,2-benzoxazol-3-yl]carbamate?
The InChIKey is KWTKBQQAMYESGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O3/c1-17(2,3)25-16(24)22-15-12-6-11(4-5-14(12)26-23-15)21-13(9-20)10(7-18)8-19/h4-6,21H,1-3H3,(H,22,23,24).
What are the key properties of tert-butyl N-[5-(1,2,2-tricyanoethenylamino)-1,2-benzoxazol-3-yl]carbamate?
tert-butyl N-[5-(1,2,2-tricyanoethenylamino)-1,2-benzoxazol-3-yl]carbamate has a molecular weight of 350.34 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(1,2,2-tricyanoethenylamino)-1,2-benzoxazol-3-yl]carbamate is sourced from PubChem (CID 168609915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).