tert-butyl N-[4-bromo-3-(1,2,2-tricyanoethenylamino)phenyl]carbamate

C16H14BrN5O2 — CID 168610066

IUPACtert-butyl N-[4-bromo-3-(1,2,2-tricyanoethenylamino)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Br)c(NC(C#N)=C(C#N)C#N)c1
InChIInChI=1S/C16H14BrN5O2/c1-16(2,3)24-15(23)21-11-4-5-12(17)13(6-11)22-14(9-20)10(7-18)8-19/h4-6,22H,1-3H3,(H,21,23)
InChIKeyBZNUTEFBTBMJBQ-UHFFFAOYSA-N
MW388.23 g/mol
LogP4.03
Rot. Bonds3

About tert-butyl N-[4-bromo-3-(1,2,2-tricyanoethenylamino)phenyl]carbamate

tert-butyl N-[4-bromo-3-(1,2,2-tricyanoethenylamino)phenyl]carbamate (PubChem CID 168610066) has the molecular formula C16H14BrN5O2 and a molecular weight of 388.23 g/mol. Its IUPAC name is tert-butyl N-[4-bromo-3-(1,2,2-tricyanoethenylamino)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-bromo-3-(1,2,2-tricyanoethenylamino)phenyl]carbamate
PubChem CID168610066
Molecular FormulaC16H14BrN5O2
Molecular Weight388.23 g/mol
Exact Mass387.03
IUPAC Nametert-butyl N-[4-bromo-3-(1,2,2-tricyanoethenylamino)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Br)c(NC(C#N)=C(C#N)C#N)c1
InChIInChI=1S/C16H14BrN5O2/c1-16(2,3)24-15(23)21-11-4-5-12(17)13(6-11)22-14(9-20)10(7-18)8-19/h4-6,22H,1-3H3,(H,21,23)
InChIKeyBZNUTEFBTBMJBQ-UHFFFAOYSA-N
XLogP4.03
TPSA121.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.23
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-bromo-3-[(3-chloro-2-hydroxypropyl)amino]phenyl]carbamate
CID 168640226
tert-butyl N-[5-(1,2,2-tricyanoethenylamino)-1,2-benzoxazol-3-yl]carbamate
CID 168609915
2-[2-bromo-5-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile
CID 168606224
tert-butyl N-(3-bromo-4-methylphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158687232
tert-butyl N-[2-bromo-5-(hydroxymethyl)phenyl]carbamate
CID 117236636
tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274
tert-butyl 3-(1,2,2-tricyanoethenylamino)benzoate
CID 168606601
tert-butyl N-[4-bromo-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]carbamate
CID 169364084
tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 545458
tert-butyl N-(4-acetamido-3-methylphenyl)carbamate
CID 65142696
tert-butyl N-(3-amino-4-methylphenyl)carbamate;hydrobromide
CID 131885239
2-[4-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid
CID 117109057

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-bromo-3-(1,2,2-tricyanoethenylamino)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-bromo-3-(1,2,2-tricyanoethenylamino)phenyl]carbamate (CID 168610066) is tert-butyl N-[4-bromo-3-(1,2,2-tricyanoethenylamino)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-bromo-3-(1,2,2-tricyanoethenylamino)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-bromo-3-(1,2,2-tricyanoethenylamino)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(Br)c(NC(C#N)=C(C#N)C#N)c1.
What is the InChIKey of tert-butyl N-[4-bromo-3-(1,2,2-tricyanoethenylamino)phenyl]carbamate?
The InChIKey is BZNUTEFBTBMJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN5O2/c1-16(2,3)24-15(23)21-11-4-5-12(17)13(6-11)22-14(9-20)10(7-18)8-19/h4-6,22H,1-3H3,(H,21,23).
What are the key properties of tert-butyl N-[4-bromo-3-(1,2,2-tricyanoethenylamino)phenyl]carbamate?
tert-butyl N-[4-bromo-3-(1,2,2-tricyanoethenylamino)phenyl]carbamate has a molecular weight of 388.23 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-bromo-3-(1,2,2-tricyanoethenylamino)phenyl]carbamate is sourced from PubChem (CID 168610066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).