2-[4-(bromomethyl)phenyl]benzoic acid;2-[4-(bromomethyl)phenyl]benzonitrile;5-[2-[4-(bromomethyl)phenyl]phenyl]-2H-tetrazole;methyl 2-[4-(bromomethyl)phenyl]benzoate

C57H45Br4N5O4 — CID 160863630

IUPAC2-[4-(bromomethyl)phenyl]benzoic acid;2-[4-(bromomethyl)phenyl]benzonitrile;5-[2-[4-(bromomethyl)phenyl]phenyl]-2H-tetrazole;methyl 2-[4-(bromomethyl)phenyl]benzoate
SMILESBrCc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.COC(=O)c1ccccc1-c1ccc(CBr)cc1.N#Cc1ccccc1-c1ccc(CBr)cc1.O=C(O)c1ccccc1-c1ccc(CBr)cc1
InChIInChI=1S/C15H13BrO2.C14H11BrN4.C14H10BrN.C14H11BrO2/c1-18-15(17)14-5-3-2-4-13(14)12-8-6-11(10-16)7-9-12;15-9-10-5-7-11(8-6-10)12-3-1-2-4-13(12)14-16-18-19-17-14;15-9-11-5-7-12(8-6-11)14-4-2-1-3-13(14)10-16;15-9-10-5-7-11(8-6-10)12-3-1-2-4-13(12)14(16)17/h2-9H,10H2,1H3;1-8H,9H2,(H,16,17,18,19);1-8H,9H2;1-8H,9H2,(H,16,17)
InChIKeySKUVRWOMJZFLEF-UHFFFAOYSA-N
MW1183.63 g/mol
LogP15.53
Rot. Bonds11

About 2-[4-(bromomethyl)phenyl]benzoic acid;2-[4-(bromomethyl)phenyl]benzonitrile;5-[2-[4-(bromomethyl)phenyl]phenyl]-2H-tetrazole;methyl 2-[4-(bromomethyl)phenyl]benzoate

2-[4-(bromomethyl)phenyl]benzoic acid;2-[4-(bromomethyl)phenyl]benzonitrile;5-[2-[4-(bromomethyl)phenyl]phenyl]-2H-tetrazole;methyl 2-[4-(bromomethyl)phenyl]benzoate (PubChem CID 160863630) has the molecular formula C57H45Br4N5O4 and a molecular weight of 1183.63 g/mol. Its IUPAC name is 2-[4-(bromomethyl)phenyl]benzoic acid;2-[4-(bromomethyl)phenyl]benzonitrile;5-[2-[4-(bromomethyl)phenyl]phenyl]-2H-tetrazole;methyl 2-[4-(bromomethyl)phenyl]benzoate.

Molecular Properties

Compound Name2-[4-(bromomethyl)phenyl]benzoic acid;2-[4-(bromomethyl)phenyl]benzonitrile;5-[2-[4-(bromomethyl)phenyl]phenyl]-2H-tetrazole;methyl 2-[4-(bromomethyl)phenyl]benzoate
PubChem CID160863630
Molecular FormulaC57H45Br4N5O4
Molecular Weight1183.63 g/mol
Exact Mass1179.02
IUPAC Name2-[4-(bromomethyl)phenyl]benzoic acid;2-[4-(bromomethyl)phenyl]benzonitrile;5-[2-[4-(bromomethyl)phenyl]phenyl]-2H-tetrazole;methyl 2-[4-(bromomethyl)phenyl]benzoate
SMILESBrCc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.COC(=O)c1ccccc1-c1ccc(CBr)cc1.N#Cc1ccccc1-c1ccc(CBr)cc1.O=C(O)c1ccccc1-c1ccc(CBr)cc1
InChIInChI=1S/C15H13BrO2.C14H11BrN4.C14H10BrN.C14H11BrO2/c1-18-15(17)14-5-3-2-4-13(14)12-8-6-11(10-16)7-9-12;15-9-10-5-7-11(8-6-10)12-3-1-2-4-13(12)14-16-18-19-17-14;15-9-11-5-7-12(8-6-11)14-4-2-1-3-13(14)10-16;15-9-10-5-7-11(8-6-10)12-3-1-2-4-13(12)14(16)17/h2-9H,10H2,1H3;1-8H,9H2,(H,16,17,18,19);1-8H,9H2;1-8H,9H2,(H,16,17)
InChIKeySKUVRWOMJZFLEF-UHFFFAOYSA-N
XLogP15.53
TPSA141.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001183.63
LogP ≤ 515.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]phenyl]benzonitrile
CID 176681364
2-(2H-tetrazol-5-yl)benzoic acid
CID 555192
methyl 3-amino-2-[[4-(2-cyanophenyl)phenyl]methyl]benzoate
CID 18693016
methyl 2-(methoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654724
(2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid
CID 10315945
methyl 2-(2-methoxyethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654728
methyl 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]benzoate
CID 14956758
2-ethoxy-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-benzimidazole-4-carboxylic acid
CID 54306982
2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid
CID 15657980
methyl 2-[ethyl(methyl)amino]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654737
4-[[(4-acetylphenyl)methyl-benzylamino]methyl]benzoic acid;N,N-bis[(4-tert-butylphenyl)methyl]-1-phenylmethanamine;N-[(4-fluorophenyl)methyl]-1-phenyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]methanamine;methyl 4-[[benzyl-[(4-methoxycarbonylphenyl)methyl]amino]methyl]benzoate
CID 158097123
methyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962909

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)phenyl]benzoic acid;2-[4-(bromomethyl)phenyl]benzonitrile;5-[2-[4-(bromomethyl)phenyl]phenyl]-2H-tetrazole;methyl 2-[4-(bromomethyl)phenyl]benzoate?
The IUPAC name of 2-[4-(bromomethyl)phenyl]benzoic acid;2-[4-(bromomethyl)phenyl]benzonitrile;5-[2-[4-(bromomethyl)phenyl]phenyl]-2H-tetrazole;methyl 2-[4-(bromomethyl)phenyl]benzoate (CID 160863630) is 2-[4-(bromomethyl)phenyl]benzoic acid;2-[4-(bromomethyl)phenyl]benzonitrile;5-[2-[4-(bromomethyl)phenyl]phenyl]-2H-tetrazole;methyl 2-[4-(bromomethyl)phenyl]benzoate.
What is the SMILES notation for 2-[4-(bromomethyl)phenyl]benzoic acid;2-[4-(bromomethyl)phenyl]benzonitrile;5-[2-[4-(bromomethyl)phenyl]phenyl]-2H-tetrazole;methyl 2-[4-(bromomethyl)phenyl]benzoate?
The canonical SMILES for 2-[4-(bromomethyl)phenyl]benzoic acid;2-[4-(bromomethyl)phenyl]benzonitrile;5-[2-[4-(bromomethyl)phenyl]phenyl]-2H-tetrazole;methyl 2-[4-(bromomethyl)phenyl]benzoate is BrCc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.COC(=O)c1ccccc1-c1ccc(CBr)cc1.N#Cc1ccccc1-c1ccc(CBr)cc1.O=C(O)c1ccccc1-c1ccc(CBr)cc1.
What is the InChIKey of 2-[4-(bromomethyl)phenyl]benzoic acid;2-[4-(bromomethyl)phenyl]benzonitrile;5-[2-[4-(bromomethyl)phenyl]phenyl]-2H-tetrazole;methyl 2-[4-(bromomethyl)phenyl]benzoate?
The InChIKey is SKUVRWOMJZFLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO2.C14H11BrN4.C14H10BrN.C14H11BrO2/c1-18-15(17)14-5-3-2-4-13(14)12-8-6-11(10-16)7-9-12;15-9-10-5-7-11(8-6-10)12-3-1-2-4-13(12)14-16-18-19-17-14;15-9-11-5-7-12(8-6-11)14-4-2-1-3-13(14)10-16;15-9-10-5-7-11(8-6-10)12-3-1-2-4-13(12)14(16)17/h2-9H,10H2,1H3;1-8H,9H2,(H,16,17,18,19);1-8H,9H2;1-8H,9H2,(H,16,17).
What are the key properties of 2-[4-(bromomethyl)phenyl]benzoic acid;2-[4-(bromomethyl)phenyl]benzonitrile;5-[2-[4-(bromomethyl)phenyl]phenyl]-2H-tetrazole;methyl 2-[4-(bromomethyl)phenyl]benzoate?
2-[4-(bromomethyl)phenyl]benzoic acid;2-[4-(bromomethyl)phenyl]benzonitrile;5-[2-[4-(bromomethyl)phenyl]phenyl]-2H-tetrazole;methyl 2-[4-(bromomethyl)phenyl]benzoate has a molecular weight of 1183.63 g/mol, XLogP of 15.53, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)phenyl]benzoic acid;2-[4-(bromomethyl)phenyl]benzonitrile;5-[2-[4-(bromomethyl)phenyl]phenyl]-2H-tetrazole;methyl 2-[4-(bromomethyl)phenyl]benzoate is sourced from PubChem (CID 160863630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).