4-bromo-2-(bromomethyl)benzonitrile;4-bromo-2-methylbenzonitrile;4-bromo-2-(1,2,4-triazol-1-ylmethyl)benzonitrile;(4-hydroxyphenyl)boronic acid;4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile

C48H37BBr4N10O4 — CID 158058478

IUPAC4-bromo-2-(bromomethyl)benzonitrile;4-bromo-2-methylbenzonitrile;4-bromo-2-(1,2,4-triazol-1-ylmethyl)benzonitrile;(4-hydroxyphenyl)boronic acid;4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile
SMILESCc1cc(Br)ccc1C#N.N#Cc1ccc(-c2ccc(O)cc2)cc1Cn1cncn1.N#Cc1ccc(Br)cc1CBr.N#Cc1ccc(Br)cc1Cn1cncn1.OB(O)c1ccc(O)cc1
InChIInChI=1S/C16H12N4O.C10H7BrN4.C8H5Br2N.C8H6BrN.C6H7BO3/c17-8-14-2-1-13(12-3-5-16(21)6-4-12)7-15(14)9-20-11-18-10-19-20;11-10-2-1-8(4-12)9(3-10)5-15-7-13-6-14-15;9-4-7-3-8(10)2-1-6(7)5-11;1-6-4-8(9)3-2-7(6)5-10;8-6-3-1-5(2-4-6)7(9)10/h1-7,10-11,21H,9H2;1-3,6-7H,5H2;1-3H,4H2;2-4H,1H3;1-4,8-10H
InChIKeyFKIYPICZLFITGW-UHFFFAOYSA-N
MW1148.32 g/mol
LogP9.45
Rot. Bonds7

About 4-bromo-2-(bromomethyl)benzonitrile;4-bromo-2-methylbenzonitrile;4-bromo-2-(1,2,4-triazol-1-ylmethyl)benzonitrile;(4-hydroxyphenyl)boronic acid;4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile

4-bromo-2-(bromomethyl)benzonitrile;4-bromo-2-methylbenzonitrile;4-bromo-2-(1,2,4-triazol-1-ylmethyl)benzonitrile;(4-hydroxyphenyl)boronic acid;4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile (PubChem CID 158058478) has the molecular formula C48H37BBr4N10O4 and a molecular weight of 1148.32 g/mol. Its IUPAC name is 4-bromo-2-(bromomethyl)benzonitrile;4-bromo-2-methylbenzonitrile;4-bromo-2-(1,2,4-triazol-1-ylmethyl)benzonitrile;(4-hydroxyphenyl)boronic acid;4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(bromomethyl)benzonitrile;4-bromo-2-methylbenzonitrile;4-bromo-2-(1,2,4-triazol-1-ylmethyl)benzonitrile;(4-hydroxyphenyl)boronic acid;4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile
PubChem CID158058478
Molecular FormulaC48H37BBr4N10O4
Molecular Weight1148.32 g/mol
Exact Mass1143.98
IUPAC Name4-bromo-2-(bromomethyl)benzonitrile;4-bromo-2-methylbenzonitrile;4-bromo-2-(1,2,4-triazol-1-ylmethyl)benzonitrile;(4-hydroxyphenyl)boronic acid;4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile
SMILESCc1cc(Br)ccc1C#N.N#Cc1ccc(-c2ccc(O)cc2)cc1Cn1cncn1.N#Cc1ccc(Br)cc1CBr.N#Cc1ccc(Br)cc1Cn1cncn1.OB(O)c1ccc(O)cc1
InChIInChI=1S/C16H12N4O.C10H7BrN4.C8H5Br2N.C8H6BrN.C6H7BO3/c17-8-14-2-1-13(12-3-5-16(21)6-4-12)7-15(14)9-20-11-18-10-19-20;11-10-2-1-8(4-12)9(3-10)5-15-7-13-6-14-15;9-4-7-3-8(10)2-1-6(7)5-11;1-6-4-8(9)3-2-7(6)5-10;8-6-3-1-5(2-4-6)7(9)10/h1-7,10-11,21H,9H2;1-3,6-7H,5H2;1-3H,4H2;2-4H,1H3;1-4,8-10H
InChIKeyFKIYPICZLFITGW-UHFFFAOYSA-N
XLogP9.45
TPSA237.50 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001148.32
LogP ≤ 59.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(bromomethyl)benzonitrile;4-bromo-2-methylbenzonitrile;4-bromo-2-(1,2,4-triazol-1-ylmethyl)benzonitrile;(4-hydroxyphenyl)boronic acid;4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The IUPAC name of 4-bromo-2-(bromomethyl)benzonitrile;4-bromo-2-methylbenzonitrile;4-bromo-2-(1,2,4-triazol-1-ylmethyl)benzonitrile;(4-hydroxyphenyl)boronic acid;4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile (CID 158058478) is 4-bromo-2-(bromomethyl)benzonitrile;4-bromo-2-methylbenzonitrile;4-bromo-2-(1,2,4-triazol-1-ylmethyl)benzonitrile;(4-hydroxyphenyl)boronic acid;4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile.
What is the SMILES notation for 4-bromo-2-(bromomethyl)benzonitrile;4-bromo-2-methylbenzonitrile;4-bromo-2-(1,2,4-triazol-1-ylmethyl)benzonitrile;(4-hydroxyphenyl)boronic acid;4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The canonical SMILES for 4-bromo-2-(bromomethyl)benzonitrile;4-bromo-2-methylbenzonitrile;4-bromo-2-(1,2,4-triazol-1-ylmethyl)benzonitrile;(4-hydroxyphenyl)boronic acid;4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile is Cc1cc(Br)ccc1C#N.N#Cc1ccc(-c2ccc(O)cc2)cc1Cn1cncn1.N#Cc1ccc(Br)cc1CBr.N#Cc1ccc(Br)cc1Cn1cncn1.OB(O)c1ccc(O)cc1.
What is the InChIKey of 4-bromo-2-(bromomethyl)benzonitrile;4-bromo-2-methylbenzonitrile;4-bromo-2-(1,2,4-triazol-1-ylmethyl)benzonitrile;(4-hydroxyphenyl)boronic acid;4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The InChIKey is FKIYPICZLFITGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O.C10H7BrN4.C8H5Br2N.C8H6BrN.C6H7BO3/c17-8-14-2-1-13(12-3-5-16(21)6-4-12)7-15(14)9-20-11-18-10-19-20;11-10-2-1-8(4-12)9(3-10)5-15-7-13-6-14-15;9-4-7-3-8(10)2-1-6(7)5-11;1-6-4-8(9)3-2-7(6)5-10;8-6-3-1-5(2-4-6)7(9)10/h1-7,10-11,21H,9H2;1-3,6-7H,5H2;1-3H,4H2;2-4H,1H3;1-4,8-10H.
What are the key properties of 4-bromo-2-(bromomethyl)benzonitrile;4-bromo-2-methylbenzonitrile;4-bromo-2-(1,2,4-triazol-1-ylmethyl)benzonitrile;(4-hydroxyphenyl)boronic acid;4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile?
4-bromo-2-(bromomethyl)benzonitrile;4-bromo-2-methylbenzonitrile;4-bromo-2-(1,2,4-triazol-1-ylmethyl)benzonitrile;(4-hydroxyphenyl)boronic acid;4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile has a molecular weight of 1148.32 g/mol, XLogP of 9.45, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(bromomethyl)benzonitrile;4-bromo-2-methylbenzonitrile;4-bromo-2-(1,2,4-triazol-1-ylmethyl)benzonitrile;(4-hydroxyphenyl)boronic acid;4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile is sourced from PubChem (CID 158058478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).