5-bromo-2-propan-2-yloxybenzonitrile;(3-cyano-4-propan-2-yloxyphenyl)boronic acid

C20H22BBrN2O4 — CID 159884898

IUPAC5-bromo-2-propan-2-yloxybenzonitrile;(3-cyano-4-propan-2-yloxyphenyl)boronic acid
SMILESCC(C)Oc1ccc(B(O)O)cc1C#N.CC(C)Oc1ccc(Br)cc1C#N
InChIInChI=1S/C10H12BNO3.C10H10BrNO/c1-7(2)15-10-4-3-9(11(13)14)5-8(10)6-12;1-7(2)13-10-4-3-9(11)5-8(10)6-12/h3-5,7,13-14H,1-2H3;3-5,7H,1-2H3
InChIKeyNTZVCVZEOCXFEY-UHFFFAOYSA-N
MW445.12 g/mol
LogP3.13
Rot. Bonds5

About 5-bromo-2-propan-2-yloxybenzonitrile;(3-cyano-4-propan-2-yloxyphenyl)boronic acid

5-bromo-2-propan-2-yloxybenzonitrile;(3-cyano-4-propan-2-yloxyphenyl)boronic acid (PubChem CID 159884898) has the molecular formula C20H22BBrN2O4 and a molecular weight of 445.12 g/mol. Its IUPAC name is 5-bromo-2-propan-2-yloxybenzonitrile;(3-cyano-4-propan-2-yloxyphenyl)boronic acid.

Molecular Properties

Compound Name5-bromo-2-propan-2-yloxybenzonitrile;(3-cyano-4-propan-2-yloxyphenyl)boronic acid
PubChem CID159884898
Molecular FormulaC20H22BBrN2O4
Molecular Weight445.12 g/mol
Exact Mass444.09
IUPAC Name5-bromo-2-propan-2-yloxybenzonitrile;(3-cyano-4-propan-2-yloxyphenyl)boronic acid
SMILESCC(C)Oc1ccc(B(O)O)cc1C#N.CC(C)Oc1ccc(Br)cc1C#N
InChIInChI=1S/C10H12BNO3.C10H10BrNO/c1-7(2)15-10-4-3-9(11(13)14)5-8(10)6-12;1-7(2)13-10-4-3-9(11)5-8(10)6-12/h3-5,7,13-14H,1-2H3;3-5,7H,1-2H3
InChIKeyNTZVCVZEOCXFEY-UHFFFAOYSA-N
XLogP3.13
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.12
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-cyano-4-propan-2-yloxyphenoxy)boronic acid
CID 142790559
(3-methyl-4-propan-2-yloxyphenyl)boronic acid
CID 23005368
(3-borono-4-propan-2-yloxyphenyl)boronic acid
CID 5162251
5-bromo-2-pentan-3-yloxybenzonitrile
CID 83146232
(3-cyano-4-propoxyphenyl)boronic acid
CID 53439493
4,5-di(propan-2-yloxy)benzene-1,2-dicarbonitrile
CID 141478282
2-(4-bromo-2-cyanophenoxy)-3-methylbutanehydrazide
CID 83145468
2-(4-bromo-2-cyanophenoxy)butanoic acid
CID 83145907
CID 90215939
CID 90215939
2-(4-bromo-2-cyanophenoxy)-N-pentan-3-ylpropanamide
CID 83145925
5-bromo-2-(3-methylbutoxy)benzonitrile
CID 83146127
methyl 3-bromo-4-propan-2-yloxybenzoate;methyl 3-cyano-4-propan-2-yloxybenzoate
CID 159350911

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-propan-2-yloxybenzonitrile;(3-cyano-4-propan-2-yloxyphenyl)boronic acid?
The IUPAC name of 5-bromo-2-propan-2-yloxybenzonitrile;(3-cyano-4-propan-2-yloxyphenyl)boronic acid (CID 159884898) is 5-bromo-2-propan-2-yloxybenzonitrile;(3-cyano-4-propan-2-yloxyphenyl)boronic acid.
What is the SMILES notation for 5-bromo-2-propan-2-yloxybenzonitrile;(3-cyano-4-propan-2-yloxyphenyl)boronic acid?
The canonical SMILES for 5-bromo-2-propan-2-yloxybenzonitrile;(3-cyano-4-propan-2-yloxyphenyl)boronic acid is CC(C)Oc1ccc(B(O)O)cc1C#N.CC(C)Oc1ccc(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-propan-2-yloxybenzonitrile;(3-cyano-4-propan-2-yloxyphenyl)boronic acid?
The InChIKey is NTZVCVZEOCXFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BNO3.C10H10BrNO/c1-7(2)15-10-4-3-9(11(13)14)5-8(10)6-12;1-7(2)13-10-4-3-9(11)5-8(10)6-12/h3-5,7,13-14H,1-2H3;3-5,7H,1-2H3.
What are the key properties of 5-bromo-2-propan-2-yloxybenzonitrile;(3-cyano-4-propan-2-yloxyphenyl)boronic acid?
5-bromo-2-propan-2-yloxybenzonitrile;(3-cyano-4-propan-2-yloxyphenyl)boronic acid has a molecular weight of 445.12 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-propan-2-yloxybenzonitrile;(3-cyano-4-propan-2-yloxyphenyl)boronic acid is sourced from PubChem (CID 159884898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).