aminomethanol;4-(2-bromoacetyl)benzonitrile;bromobenzene;ethane;4-(1H-imidazol-5-yl)benzonitrile;4-(1-phenylimidazol-4-yl)benzaldehyde

C46H47Br2N7O3 — CID 158663671

IUPACaminomethanol;4-(2-bromoacetyl)benzonitrile;bromobenzene;ethane;4-(1H-imidazol-5-yl)benzonitrile;4-(1-phenylimidazol-4-yl)benzaldehyde
SMILESBrc1ccccc1.CC.CC.N#Cc1ccc(-c2cnc[nH]2)cc1.N#Cc1ccc(C(=O)CBr)cc1.NCO.O=Cc1ccc(-c2cn(-c3ccccc3)cn2)cc1
InChIInChI=1S/C16H12N2O.C10H7N3.C9H6BrNO.C6H5Br.2C2H6.CH5NO/c19-11-13-6-8-14(9-7-13)16-10-18(12-17-16)15-4-2-1-3-5-15;11-5-8-1-3-9(4-2-8)10-6-12-7-13-10;10-5-9(12)8-3-1-7(6-11)2-4-8;7-6-4-2-1-3-5-6;2*1-2;2-1-3/h1-12H;1-4,6-7H,(H,12,13);1-4H,5H2;1-5H;2*1-2H3;3H,1-2H2
InChIKeyIDBPMNXHILDHJV-UHFFFAOYSA-N
MW905.74 g/mol
LogP10.83
Rot. Bonds6

About aminomethanol;4-(2-bromoacetyl)benzonitrile;bromobenzene;ethane;4-(1H-imidazol-5-yl)benzonitrile;4-(1-phenylimidazol-4-yl)benzaldehyde

aminomethanol;4-(2-bromoacetyl)benzonitrile;bromobenzene;ethane;4-(1H-imidazol-5-yl)benzonitrile;4-(1-phenylimidazol-4-yl)benzaldehyde (PubChem CID 158663671) has the molecular formula C46H47Br2N7O3 and a molecular weight of 905.74 g/mol. Its IUPAC name is aminomethanol;4-(2-bromoacetyl)benzonitrile;bromobenzene;ethane;4-(1H-imidazol-5-yl)benzonitrile;4-(1-phenylimidazol-4-yl)benzaldehyde.

Molecular Properties

Compound Nameaminomethanol;4-(2-bromoacetyl)benzonitrile;bromobenzene;ethane;4-(1H-imidazol-5-yl)benzonitrile;4-(1-phenylimidazol-4-yl)benzaldehyde
PubChem CID158663671
Molecular FormulaC46H47Br2N7O3
Molecular Weight905.74 g/mol
Exact Mass903.21
IUPAC Nameaminomethanol;4-(2-bromoacetyl)benzonitrile;bromobenzene;ethane;4-(1H-imidazol-5-yl)benzonitrile;4-(1-phenylimidazol-4-yl)benzaldehyde
SMILESBrc1ccccc1.CC.CC.N#Cc1ccc(-c2cnc[nH]2)cc1.N#Cc1ccc(C(=O)CBr)cc1.NCO.O=Cc1ccc(-c2cn(-c3ccccc3)cn2)cc1
InChIInChI=1S/C16H12N2O.C10H7N3.C9H6BrNO.C6H5Br.2C2H6.CH5NO/c19-11-13-6-8-14(9-7-13)16-10-18(12-17-16)15-4-2-1-3-5-15;11-5-8-1-3-9(4-2-8)10-6-12-7-13-10;10-5-9(12)8-3-1-7(6-11)2-4-8;7-6-4-2-1-3-5-6;2*1-2;2-1-3/h1-12H;1-4,6-7H,(H,12,13);1-4H,5H2;1-5H;2*1-2H3;3H,1-2H2
InChIKeyIDBPMNXHILDHJV-UHFFFAOYSA-N
XLogP10.83
TPSA174.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.74
LogP ≤ 510.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

aminomethanol;4-(2-bromoacetyl)benzonitrile;ethane;4-(1H-imidazol-5-yl)benzonitrile;4-(1-phenylimidazol-4-yl)benzaldehyde;toluene
CID 157418120
4-(2-anilinoacetyl)benzonitrile;ethane;4-(1-phenylimidazol-4-yl)benzaldehyde;4-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzonitrile
CID 160710047
aminomethanol;4-(2-bromoacetyl)benzonitrile;bromobenzene;ethane;4-(1H-imidazol-5-yl)benzonitrile;4-(1-phenylimidazol-4-yl)benzonitrile
CID 161861666
5-(4-bromophenyl)-2-tert-butyl-1H-imidazole;4-(2-tert-butyl-1-methylimidazol-4-yl)benzaldehyde
CID 162243148

Frequently Asked Questions

What is the IUPAC name of aminomethanol;4-(2-bromoacetyl)benzonitrile;bromobenzene;ethane;4-(1H-imidazol-5-yl)benzonitrile;4-(1-phenylimidazol-4-yl)benzaldehyde?
The IUPAC name of aminomethanol;4-(2-bromoacetyl)benzonitrile;bromobenzene;ethane;4-(1H-imidazol-5-yl)benzonitrile;4-(1-phenylimidazol-4-yl)benzaldehyde (CID 158663671) is aminomethanol;4-(2-bromoacetyl)benzonitrile;bromobenzene;ethane;4-(1H-imidazol-5-yl)benzonitrile;4-(1-phenylimidazol-4-yl)benzaldehyde.
What is the SMILES notation for aminomethanol;4-(2-bromoacetyl)benzonitrile;bromobenzene;ethane;4-(1H-imidazol-5-yl)benzonitrile;4-(1-phenylimidazol-4-yl)benzaldehyde?
The canonical SMILES for aminomethanol;4-(2-bromoacetyl)benzonitrile;bromobenzene;ethane;4-(1H-imidazol-5-yl)benzonitrile;4-(1-phenylimidazol-4-yl)benzaldehyde is Brc1ccccc1.CC.CC.N#Cc1ccc(-c2cnc[nH]2)cc1.N#Cc1ccc(C(=O)CBr)cc1.NCO.O=Cc1ccc(-c2cn(-c3ccccc3)cn2)cc1.
What is the InChIKey of aminomethanol;4-(2-bromoacetyl)benzonitrile;bromobenzene;ethane;4-(1H-imidazol-5-yl)benzonitrile;4-(1-phenylimidazol-4-yl)benzaldehyde?
The InChIKey is IDBPMNXHILDHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O.C10H7N3.C9H6BrNO.C6H5Br.2C2H6.CH5NO/c19-11-13-6-8-14(9-7-13)16-10-18(12-17-16)15-4-2-1-3-5-15;11-5-8-1-3-9(4-2-8)10-6-12-7-13-10;10-5-9(12)8-3-1-7(6-11)2-4-8;7-6-4-2-1-3-5-6;2*1-2;2-1-3/h1-12H;1-4,6-7H,(H,12,13);1-4H,5H2;1-5H;2*1-2H3;3H,1-2H2.
What are the key properties of aminomethanol;4-(2-bromoacetyl)benzonitrile;bromobenzene;ethane;4-(1H-imidazol-5-yl)benzonitrile;4-(1-phenylimidazol-4-yl)benzaldehyde?
aminomethanol;4-(2-bromoacetyl)benzonitrile;bromobenzene;ethane;4-(1H-imidazol-5-yl)benzonitrile;4-(1-phenylimidazol-4-yl)benzaldehyde has a molecular weight of 905.74 g/mol, XLogP of 10.83, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for aminomethanol;4-(2-bromoacetyl)benzonitrile;bromobenzene;ethane;4-(1H-imidazol-5-yl)benzonitrile;4-(1-phenylimidazol-4-yl)benzaldehyde is sourced from PubChem (CID 158663671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).