tert-butyl 3-(2-acetyl-4-bromophenyl)imino-2-cyanopropanoate

C16H17BrN2O3 — CID 91506221

IUPACtert-butyl 3-(2-acetyl-4-bromophenyl)imino-2-cyanopropanoate
SMILESCC(=O)c1cc(Br)ccc1/N=C/C(C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C16H17BrN2O3/c1-10(20)13-7-12(17)5-6-14(13)19-9-11(8-18)15(21)22-16(2,3)4/h5-7,9,11H,1-4H3/b19-9+
InChIKeyOCSPAABCACMBDK-DJKKODMXSA-N
MW365.23 g/mol
LogP3.84
Rot. Bonds4

About tert-butyl 3-(2-acetyl-4-bromophenyl)imino-2-cyanopropanoate

tert-butyl 3-(2-acetyl-4-bromophenyl)imino-2-cyanopropanoate (PubChem CID 91506221) has the molecular formula C16H17BrN2O3 and a molecular weight of 365.23 g/mol. Its IUPAC name is tert-butyl 3-(2-acetyl-4-bromophenyl)imino-2-cyanopropanoate.

Molecular Properties

Compound Nametert-butyl 3-(2-acetyl-4-bromophenyl)imino-2-cyanopropanoate
PubChem CID91506221
Molecular FormulaC16H17BrN2O3
Molecular Weight365.23 g/mol
Exact Mass364.04
IUPAC Nametert-butyl 3-(2-acetyl-4-bromophenyl)imino-2-cyanopropanoate
SMILESCC(=O)c1cc(Br)ccc1/N=C/C(C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C16H17BrN2O3/c1-10(20)13-7-12(17)5-6-14(13)19-9-11(8-18)15(21)22-16(2,3)4/h5-7,9,11H,1-4H3/b19-9+
InChIKeyOCSPAABCACMBDK-DJKKODMXSA-N
XLogP3.84
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromo-2-isocyanatophenyl)ethanone
CID 169352134
tert-butyl (2R)-2-[(5-bromo-2-fluorobenzoyl)amino]propanoate
CID 81003907
tert-butyl 2-(4-bromo-2-fluorophenoxy)propanoate
CID 66336995
2-(2-acetyl-5-bromophenoxy)propanenitrile
CID 102948025
tert-butyl 2-(5-bromo-2-fluorophenyl)-2-(ethenylamino)acetate
CID 174271612
tert-butyl 2-(5-bromo-2-fluorophenyl)-2-oxoacetate
CID 66825468
tert-butyl 2-amino-2-(4-bromophenyl)acetate
CID 90487455
ditert-butyl 2-(4-bromophenyl)propanedioate
CID 57352041
tert-butyl 2-(5-bromo-2-fluorophenyl)-2-methylsulfonyloxyacetate
CID 171826121
tert-butyl N-[1-(5-bromo-2-fluorophenyl)-2-oxopropyl]carbamate
CID 66631756
tert-butyl 5-bromo-2-sulfanylbenzoate
CID 174419688
1-(5-bromo-2-propan-2-yloxyphenyl)ethanone
CID 60643994

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-acetyl-4-bromophenyl)imino-2-cyanopropanoate?
The IUPAC name of tert-butyl 3-(2-acetyl-4-bromophenyl)imino-2-cyanopropanoate (CID 91506221) is tert-butyl 3-(2-acetyl-4-bromophenyl)imino-2-cyanopropanoate.
What is the SMILES notation for tert-butyl 3-(2-acetyl-4-bromophenyl)imino-2-cyanopropanoate?
The canonical SMILES for tert-butyl 3-(2-acetyl-4-bromophenyl)imino-2-cyanopropanoate is CC(=O)c1cc(Br)ccc1/N=C/C(C#N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(2-acetyl-4-bromophenyl)imino-2-cyanopropanoate?
The InChIKey is OCSPAABCACMBDK-DJKKODMXSA-N. The full InChI is InChI=1S/C16H17BrN2O3/c1-10(20)13-7-12(17)5-6-14(13)19-9-11(8-18)15(21)22-16(2,3)4/h5-7,9,11H,1-4H3/b19-9+.
What are the key properties of tert-butyl 3-(2-acetyl-4-bromophenyl)imino-2-cyanopropanoate?
tert-butyl 3-(2-acetyl-4-bromophenyl)imino-2-cyanopropanoate has a molecular weight of 365.23 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-acetyl-4-bromophenyl)imino-2-cyanopropanoate is sourced from PubChem (CID 91506221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).