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

C47H50BrN7O3 — CID 157418120

IUPACaminomethanol;4-(2-bromoacetyl)benzonitrile;ethane;4-(1H-imidazol-5-yl)benzonitrile;4-(1-phenylimidazol-4-yl)benzaldehyde;toluene
SMILESCC.CC.Cc1ccccc1.N#Cc1ccc(-c2cnc[nH]2)cc1.N#Cc1ccc(C(=O)CBr)cc1.NCO.O=Cc1ccc(-c2cn(-c3ccccc3)cn2)cc1
InChIInChI=1S/C16H12N2O.C10H7N3.C9H6BrNO.C7H8.2C2H6.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;1-7-5-3-2-4-6-7;2*1-2;2-1-3/h1-12H;1-4,6-7H,(H,12,13);1-4H,5H2;2-6H,1H3;2*1-2H3;3H,1-2H2
InChIKeyBPBXXWFTIVLLJW-UHFFFAOYSA-N
MW840.87 g/mol
LogP10.38
Rot. Bonds6

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

aminomethanol;4-(2-bromoacetyl)benzonitrile;ethane;4-(1H-imidazol-5-yl)benzonitrile;4-(1-phenylimidazol-4-yl)benzaldehyde;toluene (PubChem CID 157418120) has the molecular formula C47H50BrN7O3 and a molecular weight of 840.87 g/mol. Its IUPAC name is aminomethanol;4-(2-bromoacetyl)benzonitrile;ethane;4-(1H-imidazol-5-yl)benzonitrile;4-(1-phenylimidazol-4-yl)benzaldehyde;toluene.

Molecular Properties

Compound Nameaminomethanol;4-(2-bromoacetyl)benzonitrile;ethane;4-(1H-imidazol-5-yl)benzonitrile;4-(1-phenylimidazol-4-yl)benzaldehyde;toluene
PubChem CID157418120
Molecular FormulaC47H50BrN7O3
Molecular Weight840.87 g/mol
Exact Mass839.32
IUPAC Nameaminomethanol;4-(2-bromoacetyl)benzonitrile;ethane;4-(1H-imidazol-5-yl)benzonitrile;4-(1-phenylimidazol-4-yl)benzaldehyde;toluene
SMILESCC.CC.Cc1ccccc1.N#Cc1ccc(-c2cnc[nH]2)cc1.N#Cc1ccc(C(=O)CBr)cc1.NCO.O=Cc1ccc(-c2cn(-c3ccccc3)cn2)cc1
InChIInChI=1S/C16H12N2O.C10H7N3.C9H6BrNO.C7H8.2C2H6.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;1-7-5-3-2-4-6-7;2*1-2;2-1-3/h1-12H;1-4,6-7H,(H,12,13);1-4H,5H2;2-6H,1H3;2*1-2H3;3H,1-2H2
InChIKeyBPBXXWFTIVLLJW-UHFFFAOYSA-N
XLogP10.38
TPSA174.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.87
LogP ≤ 510.38
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

2-bromo-1-(4-methylphenyl)ethanone;formamide;5-(4-methylphenyl)-1H-imidazole;hydrate
CID 158034654
acetamide;4-(2-bromoacetyl)benzonitrile;4-(2-methyl-1H-imidazol-5-yl)benzonitrile
CID 158152737
aminomethanol;4-(2-bromoacetyl)benzonitrile;bromobenzene;ethane;4-(1H-imidazol-5-yl)benzonitrile;4-(1-phenylimidazol-4-yl)benzaldehyde
CID 158663671
3-(2-bromoacetyl)benzonitrile;formamide;3-(1H-imidazol-5-yl)benzonitrile;hydrate
CID 160062781
4-(2-anilinoacetyl)benzonitrile;ethane;4-(1-phenylimidazol-4-yl)benzaldehyde;4-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzonitrile
CID 160710047
4-(2-anilinoacetyl)benzonitrile;ethane;4-(1-phenylimidazol-4-yl)benzonitrile;4-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzonitrile
CID 160999105
1H-benzimidazole-5,6-diamine;1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;1-[4-[(dimethylamino)methyl]phenyl]-2-phenylethane-1,2-dione;N,N-dimethyl-1-[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methanamine;ethanol
CID 161244170
aminomethanol;4-(2-bromoacetyl)benzonitrile;bromobenzene;ethane;4-(1H-imidazol-5-yl)benzonitrile;4-(1-phenylimidazol-4-yl)benzonitrile
CID 161861666

Frequently Asked Questions

What is the IUPAC name of aminomethanol;4-(2-bromoacetyl)benzonitrile;ethane;4-(1H-imidazol-5-yl)benzonitrile;4-(1-phenylimidazol-4-yl)benzaldehyde;toluene?
The IUPAC name of aminomethanol;4-(2-bromoacetyl)benzonitrile;ethane;4-(1H-imidazol-5-yl)benzonitrile;4-(1-phenylimidazol-4-yl)benzaldehyde;toluene (CID 157418120) is aminomethanol;4-(2-bromoacetyl)benzonitrile;ethane;4-(1H-imidazol-5-yl)benzonitrile;4-(1-phenylimidazol-4-yl)benzaldehyde;toluene.
What is the SMILES notation for aminomethanol;4-(2-bromoacetyl)benzonitrile;ethane;4-(1H-imidazol-5-yl)benzonitrile;4-(1-phenylimidazol-4-yl)benzaldehyde;toluene?
The canonical SMILES for aminomethanol;4-(2-bromoacetyl)benzonitrile;ethane;4-(1H-imidazol-5-yl)benzonitrile;4-(1-phenylimidazol-4-yl)benzaldehyde;toluene is CC.CC.Cc1ccccc1.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;ethane;4-(1H-imidazol-5-yl)benzonitrile;4-(1-phenylimidazol-4-yl)benzaldehyde;toluene?
The InChIKey is BPBXXWFTIVLLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O.C10H7N3.C9H6BrNO.C7H8.2C2H6.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;1-7-5-3-2-4-6-7;2*1-2;2-1-3/h1-12H;1-4,6-7H,(H,12,13);1-4H,5H2;2-6H,1H3;2*1-2H3;3H,1-2H2.
What are the key properties of aminomethanol;4-(2-bromoacetyl)benzonitrile;ethane;4-(1H-imidazol-5-yl)benzonitrile;4-(1-phenylimidazol-4-yl)benzaldehyde;toluene?
aminomethanol;4-(2-bromoacetyl)benzonitrile;ethane;4-(1H-imidazol-5-yl)benzonitrile;4-(1-phenylimidazol-4-yl)benzaldehyde;toluene has a molecular weight of 840.87 g/mol, XLogP of 10.38, 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;ethane;4-(1H-imidazol-5-yl)benzonitrile;4-(1-phenylimidazol-4-yl)benzaldehyde;toluene is sourced from PubChem (CID 157418120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).