2-bromo-4-(bromomethyl)benzonitrile;4-bromo-2-chlorophenol;2-bromo-4-methylbenzamide;2-bromo-4-methylbenzoic acid;2-bromo-4-methylbenzonitrile;2-bromo-4-(1H-1,2,4-triazol-2-ium-2-ylmethyl)benzonitrile;bis((3-chloro-4-hydroxyphenyl)boronic acid);2-chloro-4-[2-isocyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenol

C76H61B2Br7Cl4N11O11+ — CID 157125745

IUPAC2-bromo-4-(bromomethyl)benzonitrile;4-bromo-2-chlorophenol;2-bromo-4-methylbenzamide;2-bromo-4-methylbenzoic acid;2-bromo-4-methylbenzonitrile;2-bromo-4-(1H-1,2,4-triazol-2-ium-2-ylmethyl)benzonitrile;bis((3-chloro-4-hydroxyphenyl)boronic acid);2-chloro-4-[2-isocyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenol
SMILESCc1ccc(C#N)c(Br)c1.Cc1ccc(C(=O)O)c(Br)c1.Cc1ccc(C(N)=O)c(Br)c1.N#Cc1ccc(CBr)cc1Br.N#Cc1ccc(C[n+]2cnc[nH]2)cc1Br.OB(O)c1ccc(O)c(Cl)c1.OB(O)c1ccc(O)c(Cl)c1.Oc1ccc(Br)cc1Cl.[C-]#[N+]c1ccc(Cn2cncn2)cc1-c1ccc(O)c(Cl)c1
InChIInChI=1S/C16H11ClN4O.C10H7BrN4.C8H5Br2N.C8H8BrNO.C8H6BrN.C8H7BrO2.2C6H6BClO3.C6H4BrClO/c1-18-15-4-2-11(8-21-10-19-9-20-21)6-13(15)12-3-5-16(22)14(17)7-12;11-10-3-8(1-2-9(10)4-12)5-15-7-13-6-14-15;9-4-6-1-2-7(5-11)8(10)3-6;1-5-2-3-6(8(10)11)7(9)4-5;1-6-2-3-7(5-10)8(9)4-6;1-5-2-3-6(8(10)11)7(9)4-5;2*8-5-3-4(7(10)11)1-2-6(5)9;7-4-1-2-6(9)5(8)3-4/h2-7,9-10,22H,8H2;1-3,6-7H,5H2;1-3H,4H2;2-4H,1H3,(H2,10,11);2-4H,1H3;2-4H,1H3,(H,10,11);2*1-3,9-11H;1-3,9H/p+1
InChIKeyZSIUGIHGXKHUQN-UHFFFAOYSA-O
MW2027.15 g/mol
LogP17.70
Rot. Bonds10

About 2-bromo-4-(bromomethyl)benzonitrile;4-bromo-2-chlorophenol;2-bromo-4-methylbenzamide;2-bromo-4-methylbenzoic acid;2-bromo-4-methylbenzonitrile;2-bromo-4-(1H-1,2,4-triazol-2-ium-2-ylmethyl)benzonitrile;bis((3-chloro-4-hydroxyphenyl)boronic acid);2-chloro-4-[2-isocyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenol

2-bromo-4-(bromomethyl)benzonitrile;4-bromo-2-chlorophenol;2-bromo-4-methylbenzamide;2-bromo-4-methylbenzoic acid;2-bromo-4-methylbenzonitrile;2-bromo-4-(1H-1,2,4-triazol-2-ium-2-ylmethyl)benzonitrile;bis((3-chloro-4-hydroxyphenyl)boronic acid);2-chloro-4-[2-isocyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenol (PubChem CID 157125745) has the molecular formula C76H61B2Br7Cl4N11O11+ and a molecular weight of 2027.15 g/mol. Its IUPAC name is 2-bromo-4-(bromomethyl)benzonitrile;4-bromo-2-chlorophenol;2-bromo-4-methylbenzamide;2-bromo-4-methylbenzoic acid;2-bromo-4-methylbenzonitrile;2-bromo-4-(1H-1,2,4-triazol-2-ium-2-ylmethyl)benzonitrile;bis((3-chloro-4-hydroxyphenyl)boronic acid);2-chloro-4-[2-isocyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenol.

Molecular Properties

Compound Name2-bromo-4-(bromomethyl)benzonitrile;4-bromo-2-chlorophenol;2-bromo-4-methylbenzamide;2-bromo-4-methylbenzoic acid;2-bromo-4-methylbenzonitrile;2-bromo-4-(1H-1,2,4-triazol-2-ium-2-ylmethyl)benzonitrile;bis((3-chloro-4-hydroxyphenyl)boronic acid);2-chloro-4-[2-isocyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenol
PubChem CID157125745
Molecular FormulaC76H61B2Br7Cl4N11O11+
Molecular Weight2027.15 g/mol
Exact Mass2017.78
IUPAC Name2-bromo-4-(bromomethyl)benzonitrile;4-bromo-2-chlorophenol;2-bromo-4-methylbenzamide;2-bromo-4-methylbenzoic acid;2-bromo-4-methylbenzonitrile;2-bromo-4-(1H-1,2,4-triazol-2-ium-2-ylmethyl)benzonitrile;bis((3-chloro-4-hydroxyphenyl)boronic acid);2-chloro-4-[2-isocyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenol
SMILESCc1ccc(C#N)c(Br)c1.Cc1ccc(C(=O)O)c(Br)c1.Cc1ccc(C(N)=O)c(Br)c1.N#Cc1ccc(CBr)cc1Br.N#Cc1ccc(C[n+]2cnc[nH]2)cc1Br.OB(O)c1ccc(O)c(Cl)c1.OB(O)c1ccc(O)c(Cl)c1.Oc1ccc(Br)cc1Cl.[C-]#[N+]c1ccc(Cn2cncn2)cc1-c1ccc(O)c(Cl)c1
InChIInChI=1S/C16H11ClN4O.C10H7BrN4.C8H5Br2N.C8H8BrNO.C8H6BrN.C8H7BrO2.2C6H6BClO3.C6H4BrClO/c1-18-15-4-2-11(8-21-10-19-9-20-21)6-13(15)12-3-5-16(22)14(17)7-12;11-10-3-8(1-2-9(10)4-12)5-15-7-13-6-14-15;9-4-6-1-2-7(5-11)8(10)3-6;1-5-2-3-6(8(10)11)7(9)4-5;1-6-2-3-7(5-10)8(9)4-6;1-5-2-3-6(8(10)11)7(9)4-5;2*8-5-3-4(7(10)11)1-2-6(5)9;7-4-1-2-6(9)5(8)3-4/h2-7,9-10,22H,8H2;1-3,6-7H,5H2;1-3H,4H2;2-4H,1H3,(H2,10,11);2-4H,1H3;2-4H,1H3,(H,10,11);2*1-3,9-11H;1-3,9H/p+1
InChIKeyZSIUGIHGXKHUQN-UHFFFAOYSA-O
XLogP17.70
TPSA381.23 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002027.15
LogP ≤ 517.70
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-bromo-4-(bromomethyl)benzonitrile;4-bromo-2-chlorophenol;2-bromo-4-methylbenzamide;2-bromo-4-methylbenzoic acid;2-bromo-4-methylbenzonitrile;2-bromo-4-(1H-1,2,4-triazol-2-ium-2-ylmethyl)benzonitrile;bis((3-chloro-4-hydroxyphenyl)boronic acid);2-chloro-4-[2-isocyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenol with MolForge

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Related Compounds

2-(4-chloro-3-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile
CID 45141153
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
[2-chloro-4-[2-cyano-4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate
CID 45141601
(3-acetylphenyl)boronic acid;1-bromo-3-(bromomethyl)benzene;1-[(3-bromophenyl)methyl]-1,2,4-triazole;1-[3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]ethanone
CID 159479028
1-[(4-methylphenyl)methyl]-1,2,4-triazole;hydrochloride
CID 20552296
1-bromo-3-(bromomethyl)benzene;1-[(3-bromophenyl)methyl]-1,2,4-triazole;(2-phenoxyphenyl)boronic acid;1-[[3-(2-phenoxyphenyl)phenyl]methyl]-1,2,4-triazole
CID 159279941
2-chloro-4-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenol
CID 59403263
2-bromo-4-methylbenzoic acid;ethane
CID 143170535
4-bromo-2-(2-cyano-5-methylphenoxy)benzoic acid
CID 62308543
3-(2-chloro-4-methylphenyl)-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]benzoic acid
CID 175853367
2-chloro-5-(4-cyano-3-hydroxyphenyl)benzamide
CID 53220170
4-bromo-2-(1,2,4-triazol-1-yl)benzamide
CID 115773784

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(bromomethyl)benzonitrile;4-bromo-2-chlorophenol;2-bromo-4-methylbenzamide;2-bromo-4-methylbenzoic acid;2-bromo-4-methylbenzonitrile;2-bromo-4-(1H-1,2,4-triazol-2-ium-2-ylmethyl)benzonitrile;bis((3-chloro-4-hydroxyphenyl)boronic acid);2-chloro-4-[2-isocyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenol?
The IUPAC name of 2-bromo-4-(bromomethyl)benzonitrile;4-bromo-2-chlorophenol;2-bromo-4-methylbenzamide;2-bromo-4-methylbenzoic acid;2-bromo-4-methylbenzonitrile;2-bromo-4-(1H-1,2,4-triazol-2-ium-2-ylmethyl)benzonitrile;bis((3-chloro-4-hydroxyphenyl)boronic acid);2-chloro-4-[2-isocyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenol (CID 157125745) is 2-bromo-4-(bromomethyl)benzonitrile;4-bromo-2-chlorophenol;2-bromo-4-methylbenzamide;2-bromo-4-methylbenzoic acid;2-bromo-4-methylbenzonitrile;2-bromo-4-(1H-1,2,4-triazol-2-ium-2-ylmethyl)benzonitrile;bis((3-chloro-4-hydroxyphenyl)boronic acid);2-chloro-4-[2-isocyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenol.
What is the SMILES notation for 2-bromo-4-(bromomethyl)benzonitrile;4-bromo-2-chlorophenol;2-bromo-4-methylbenzamide;2-bromo-4-methylbenzoic acid;2-bromo-4-methylbenzonitrile;2-bromo-4-(1H-1,2,4-triazol-2-ium-2-ylmethyl)benzonitrile;bis((3-chloro-4-hydroxyphenyl)boronic acid);2-chloro-4-[2-isocyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenol?
The canonical SMILES for 2-bromo-4-(bromomethyl)benzonitrile;4-bromo-2-chlorophenol;2-bromo-4-methylbenzamide;2-bromo-4-methylbenzoic acid;2-bromo-4-methylbenzonitrile;2-bromo-4-(1H-1,2,4-triazol-2-ium-2-ylmethyl)benzonitrile;bis((3-chloro-4-hydroxyphenyl)boronic acid);2-chloro-4-[2-isocyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenol is Cc1ccc(C#N)c(Br)c1.Cc1ccc(C(=O)O)c(Br)c1.Cc1ccc(C(N)=O)c(Br)c1.N#Cc1ccc(CBr)cc1Br.N#Cc1ccc(C[n+]2cnc[nH]2)cc1Br.OB(O)c1ccc(O)c(Cl)c1.OB(O)c1ccc(O)c(Cl)c1.Oc1ccc(Br)cc1Cl.[C-]#[N+]c1ccc(Cn2cncn2)cc1-c1ccc(O)c(Cl)c1.
What is the InChIKey of 2-bromo-4-(bromomethyl)benzonitrile;4-bromo-2-chlorophenol;2-bromo-4-methylbenzamide;2-bromo-4-methylbenzoic acid;2-bromo-4-methylbenzonitrile;2-bromo-4-(1H-1,2,4-triazol-2-ium-2-ylmethyl)benzonitrile;bis((3-chloro-4-hydroxyphenyl)boronic acid);2-chloro-4-[2-isocyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenol?
The InChIKey is ZSIUGIHGXKHUQN-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H11ClN4O.C10H7BrN4.C8H5Br2N.C8H8BrNO.C8H6BrN.C8H7BrO2.2C6H6BClO3.C6H4BrClO/c1-18-15-4-2-11(8-21-10-19-9-20-21)6-13(15)12-3-5-16(22)14(17)7-12;11-10-3-8(1-2-9(10)4-12)5-15-7-13-6-14-15;9-4-6-1-2-7(5-11)8(10)3-6;1-5-2-3-6(8(10)11)7(9)4-5;1-6-2-3-7(5-10)8(9)4-6;1-5-2-3-6(8(10)11)7(9)4-5;2*8-5-3-4(7(10)11)1-2-6(5)9;7-4-1-2-6(9)5(8)3-4/h2-7,9-10,22H,8H2;1-3,6-7H,5H2;1-3H,4H2;2-4H,1H3,(H2,10,11);2-4H,1H3;2-4H,1H3,(H,10,11);2*1-3,9-11H;1-3,9H/p+1.
What are the key properties of 2-bromo-4-(bromomethyl)benzonitrile;4-bromo-2-chlorophenol;2-bromo-4-methylbenzamide;2-bromo-4-methylbenzoic acid;2-bromo-4-methylbenzonitrile;2-bromo-4-(1H-1,2,4-triazol-2-ium-2-ylmethyl)benzonitrile;bis((3-chloro-4-hydroxyphenyl)boronic acid);2-chloro-4-[2-isocyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenol?
2-bromo-4-(bromomethyl)benzonitrile;4-bromo-2-chlorophenol;2-bromo-4-methylbenzamide;2-bromo-4-methylbenzoic acid;2-bromo-4-methylbenzonitrile;2-bromo-4-(1H-1,2,4-triazol-2-ium-2-ylmethyl)benzonitrile;bis((3-chloro-4-hydroxyphenyl)boronic acid);2-chloro-4-[2-isocyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenol has a molecular weight of 2027.15 g/mol, XLogP of 17.70, 10 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(bromomethyl)benzonitrile;4-bromo-2-chlorophenol;2-bromo-4-methylbenzamide;2-bromo-4-methylbenzoic acid;2-bromo-4-methylbenzonitrile;2-bromo-4-(1H-1,2,4-triazol-2-ium-2-ylmethyl)benzonitrile;bis((3-chloro-4-hydroxyphenyl)boronic acid);2-chloro-4-[2-isocyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenol is sourced from PubChem (CID 157125745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).