2-aminoethanol;3-(2-amino-5-methylphenyl)propan-1-ol;2-bromo-4-methyl-1-nitrobenzene;1-(2-chloroethyl)-6-methylbenzimidazole;formic acid;methane;2-(6-methylbenzimidazol-1-yl)ethanol;3-(5-methyl-2-nitrophenyl)propan-1-ol;thionyl dichloride

C51H70BrCl3N8O11S — CID 159028679

IUPAC2-aminoethanol;3-(2-amino-5-methylphenyl)propan-1-ol;2-bromo-4-methyl-1-nitrobenzene;1-(2-chloroethyl)-6-methylbenzimidazole;formic acid;methane;2-(6-methylbenzimidazol-1-yl)ethanol;3-(5-methyl-2-nitrophenyl)propan-1-ol;thionyl dichloride
SMILESC.Cc1ccc(N)c(CCCO)c1.Cc1ccc([N+](=O)[O-])c(Br)c1.Cc1ccc([N+](=O)[O-])c(CCCO)c1.Cc1ccc2ncn(CCCl)c2c1.Cc1ccc2ncn(CCO)c2c1.NCCO.O=CO.O=S(Cl)Cl
InChIInChI=1S/C10H11ClN2.C10H12N2O.C10H13NO3.C10H15NO.C7H6BrNO2.C2H7NO.CH2O2.CH4.Cl2OS/c1-8-2-3-9-10(6-8)13(5-4-11)7-12-9;1-8-2-3-9-10(6-8)12(4-5-13)7-11-9;1-8-4-5-10(11(13)14)9(7-8)3-2-6-12;1-8-4-5-10(11)9(7-8)3-2-6-12;1-5-2-3-7(9(10)11)6(8)4-5;3-1-2-4;2-1-3;;1-4(2)3/h2-3,6-7H,4-5H2,1H3;2-3,6-7,13H,4-5H2,1H3;4-5,7,12H,2-3,6H2,1H3;4-5,7,12H,2-3,6,11H2,1H3;2-4H,1H3;4H,1-3H2;1H,(H,2,3);1H4;
InChIKeyJUPDZWBBXSZNLR-UHFFFAOYSA-N
MW1189.50 g/mol
LogP10.23
Rot. Bonds13

About 2-aminoethanol;3-(2-amino-5-methylphenyl)propan-1-ol;2-bromo-4-methyl-1-nitrobenzene;1-(2-chloroethyl)-6-methylbenzimidazole;formic acid;methane;2-(6-methylbenzimidazol-1-yl)ethanol;3-(5-methyl-2-nitrophenyl)propan-1-ol;thionyl dichloride

2-aminoethanol;3-(2-amino-5-methylphenyl)propan-1-ol;2-bromo-4-methyl-1-nitrobenzene;1-(2-chloroethyl)-6-methylbenzimidazole;formic acid;methane;2-(6-methylbenzimidazol-1-yl)ethanol;3-(5-methyl-2-nitrophenyl)propan-1-ol;thionyl dichloride (PubChem CID 159028679) has the molecular formula C51H70BrCl3N8O11S and a molecular weight of 1189.50 g/mol. Its IUPAC name is 2-aminoethanol;3-(2-amino-5-methylphenyl)propan-1-ol;2-bromo-4-methyl-1-nitrobenzene;1-(2-chloroethyl)-6-methylbenzimidazole;formic acid;methane;2-(6-methylbenzimidazol-1-yl)ethanol;3-(5-methyl-2-nitrophenyl)propan-1-ol;thionyl dichloride.

Molecular Properties

Compound Name2-aminoethanol;3-(2-amino-5-methylphenyl)propan-1-ol;2-bromo-4-methyl-1-nitrobenzene;1-(2-chloroethyl)-6-methylbenzimidazole;formic acid;methane;2-(6-methylbenzimidazol-1-yl)ethanol;3-(5-methyl-2-nitrophenyl)propan-1-ol;thionyl dichloride
PubChem CID159028679
Molecular FormulaC51H70BrCl3N8O11S
Molecular Weight1189.50 g/mol
Exact Mass1186.31
IUPAC Name2-aminoethanol;3-(2-amino-5-methylphenyl)propan-1-ol;2-bromo-4-methyl-1-nitrobenzene;1-(2-chloroethyl)-6-methylbenzimidazole;formic acid;methane;2-(6-methylbenzimidazol-1-yl)ethanol;3-(5-methyl-2-nitrophenyl)propan-1-ol;thionyl dichloride
SMILESC.Cc1ccc(N)c(CCCO)c1.Cc1ccc([N+](=O)[O-])c(Br)c1.Cc1ccc([N+](=O)[O-])c(CCCO)c1.Cc1ccc2ncn(CCCl)c2c1.Cc1ccc2ncn(CCO)c2c1.NCCO.O=CO.O=S(Cl)Cl
InChIInChI=1S/C10H11ClN2.C10H12N2O.C10H13NO3.C10H15NO.C7H6BrNO2.C2H7NO.CH2O2.CH4.Cl2OS/c1-8-2-3-9-10(6-8)13(5-4-11)7-12-9;1-8-2-3-9-10(6-8)12(4-5-13)7-11-9;1-8-4-5-10(11(13)14)9(7-8)3-2-6-12;1-8-4-5-10(11)9(7-8)3-2-6-12;1-5-2-3-7(9(10)11)6(8)4-5;3-1-2-4;2-1-3;;1-4(2)3/h2-3,6-7H,4-5H2,1H3;2-3,6-7,13H,4-5H2,1H3;4-5,7,12H,2-3,6H2,1H3;4-5,7,12H,2-3,6,11H2,1H3;2-4H,1H3;4H,1-3H2;1H,(H,2,3);1H4;
InChIKeyJUPDZWBBXSZNLR-UHFFFAOYSA-N
XLogP10.23
TPSA309.25 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001189.50
LogP ≤ 510.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-aminoethanol;3-(2-amino-5-methylphenyl)propan-1-ol;2-bromo-4-methyl-1-nitrobenzene;1-(2-chloroethyl)-6-methylbenzimidazole;formic acid;methane;2-(6-methylbenzimidazol-1-yl)ethanol;3-(5-methyl-2-nitrophenyl)propan-1-ol;thionyl dichloride with MolForge

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Related Compounds

4-(2-Amino-5-bromophenyl)-2-methylbutan-2-ol;1-(6-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;4-bromo-2-fluoro-1-nitrobenzene;4-(5-bromo-2-nitrophenyl)-2-methylbutan-2-ol;1-[6-(4-fluorophenyl)benzimidazol-1-yl]-2-methylpropan-2-ol;methane
CID 159676043
4-(2-Amino-5-bromophenyl)-2-methylbutan-2-ol;1-(6-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;4-bromo-2-fluoro-1-nitrobenzene;4-(5-bromo-2-nitrophenyl)-2-methylbutan-2-ol;1-[6-(4-fluorophenyl)benzimidazol-1-yl]-2-methylpropan-2-ol
CID 161050042

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;3-(2-amino-5-methylphenyl)propan-1-ol;2-bromo-4-methyl-1-nitrobenzene;1-(2-chloroethyl)-6-methylbenzimidazole;formic acid;methane;2-(6-methylbenzimidazol-1-yl)ethanol;3-(5-methyl-2-nitrophenyl)propan-1-ol;thionyl dichloride?
The IUPAC name of 2-aminoethanol;3-(2-amino-5-methylphenyl)propan-1-ol;2-bromo-4-methyl-1-nitrobenzene;1-(2-chloroethyl)-6-methylbenzimidazole;formic acid;methane;2-(6-methylbenzimidazol-1-yl)ethanol;3-(5-methyl-2-nitrophenyl)propan-1-ol;thionyl dichloride (CID 159028679) is 2-aminoethanol;3-(2-amino-5-methylphenyl)propan-1-ol;2-bromo-4-methyl-1-nitrobenzene;1-(2-chloroethyl)-6-methylbenzimidazole;formic acid;methane;2-(6-methylbenzimidazol-1-yl)ethanol;3-(5-methyl-2-nitrophenyl)propan-1-ol;thionyl dichloride.
What is the SMILES notation for 2-aminoethanol;3-(2-amino-5-methylphenyl)propan-1-ol;2-bromo-4-methyl-1-nitrobenzene;1-(2-chloroethyl)-6-methylbenzimidazole;formic acid;methane;2-(6-methylbenzimidazol-1-yl)ethanol;3-(5-methyl-2-nitrophenyl)propan-1-ol;thionyl dichloride?
The canonical SMILES for 2-aminoethanol;3-(2-amino-5-methylphenyl)propan-1-ol;2-bromo-4-methyl-1-nitrobenzene;1-(2-chloroethyl)-6-methylbenzimidazole;formic acid;methane;2-(6-methylbenzimidazol-1-yl)ethanol;3-(5-methyl-2-nitrophenyl)propan-1-ol;thionyl dichloride is C.Cc1ccc(N)c(CCCO)c1.Cc1ccc([N+](=O)[O-])c(Br)c1.Cc1ccc([N+](=O)[O-])c(CCCO)c1.Cc1ccc2ncn(CCCl)c2c1.Cc1ccc2ncn(CCO)c2c1.NCCO.O=CO.O=S(Cl)Cl.
What is the InChIKey of 2-aminoethanol;3-(2-amino-5-methylphenyl)propan-1-ol;2-bromo-4-methyl-1-nitrobenzene;1-(2-chloroethyl)-6-methylbenzimidazole;formic acid;methane;2-(6-methylbenzimidazol-1-yl)ethanol;3-(5-methyl-2-nitrophenyl)propan-1-ol;thionyl dichloride?
The InChIKey is JUPDZWBBXSZNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2.C10H12N2O.C10H13NO3.C10H15NO.C7H6BrNO2.C2H7NO.CH2O2.CH4.Cl2OS/c1-8-2-3-9-10(6-8)13(5-4-11)7-12-9;1-8-2-3-9-10(6-8)12(4-5-13)7-11-9;1-8-4-5-10(11(13)14)9(7-8)3-2-6-12;1-8-4-5-10(11)9(7-8)3-2-6-12;1-5-2-3-7(9(10)11)6(8)4-5;3-1-2-4;2-1-3;;1-4(2)3/h2-3,6-7H,4-5H2,1H3;2-3,6-7,13H,4-5H2,1H3;4-5,7,12H,2-3,6H2,1H3;4-5,7,12H,2-3,6,11H2,1H3;2-4H,1H3;4H,1-3H2;1H,(H,2,3);1H4;.
What are the key properties of 2-aminoethanol;3-(2-amino-5-methylphenyl)propan-1-ol;2-bromo-4-methyl-1-nitrobenzene;1-(2-chloroethyl)-6-methylbenzimidazole;formic acid;methane;2-(6-methylbenzimidazol-1-yl)ethanol;3-(5-methyl-2-nitrophenyl)propan-1-ol;thionyl dichloride?
2-aminoethanol;3-(2-amino-5-methylphenyl)propan-1-ol;2-bromo-4-methyl-1-nitrobenzene;1-(2-chloroethyl)-6-methylbenzimidazole;formic acid;methane;2-(6-methylbenzimidazol-1-yl)ethanol;3-(5-methyl-2-nitrophenyl)propan-1-ol;thionyl dichloride has a molecular weight of 1189.50 g/mol, XLogP of 10.23, 13 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;3-(2-amino-5-methylphenyl)propan-1-ol;2-bromo-4-methyl-1-nitrobenzene;1-(2-chloroethyl)-6-methylbenzimidazole;formic acid;methane;2-(6-methylbenzimidazol-1-yl)ethanol;3-(5-methyl-2-nitrophenyl)propan-1-ol;thionyl dichloride is sourced from PubChem (CID 159028679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).