3-bromoaniline;4-(3-bromoanilino)-3-nitrobenzoic acid;1-(3-bromophenyl)benzimidazole-5-carboxylic acid;N-[2-(dimethylamino)ethyl]-1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxamide;4-fluoro-3-nitrobenzoic acid;1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxylic acid;trimethoxymethane

C84H72Br3FN12O16S2 — CID 158554555

IUPAC3-bromoaniline;4-(3-bromoanilino)-3-nitrobenzoic acid;1-(3-bromophenyl)benzimidazole-5-carboxylic acid;N-[2-(dimethylamino)ethyl]-1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxamide;4-fluoro-3-nitrobenzoic acid;1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxylic acid;trimethoxymethane
SMILESCN(C)CCNC(=O)c1ccc2c(c1)ncn2-c1cccc(-c2ccsc2)c1.COC(OC)OC.Nc1cccc(Br)c1.O=C(O)c1ccc(F)c([N+](=O)[O-])c1.O=C(O)c1ccc(Nc2cccc(Br)c2)c([N+](=O)[O-])c1.O=C(O)c1ccc2c(c1)ncn2-c1cccc(-c2ccsc2)c1.O=C(O)c1ccc2c(c1)ncn2-c1cccc(Br)c1
InChIInChI=1S/C22H22N4OS.C18H12N2O2S.C14H9BrN2O2.C13H9BrN2O4.C7H4FNO4.C6H6BrN.C4H10O3/c1-25(2)10-9-23-22(27)17-6-7-21-20(13-17)24-15-26(21)19-5-3-4-16(12-19)18-8-11-28-14-18;21-18(22)13-4-5-17-16(9-13)19-11-20(17)15-3-1-2-12(8-15)14-6-7-23-10-14;15-10-2-1-3-11(7-10)17-8-16-12-6-9(14(18)19)4-5-13(12)17;14-9-2-1-3-10(7-9)15-11-5-4-8(13(17)18)6-12(11)16(19)20;8-5-2-1-4(7(10)11)3-6(5)9(12)13;7-5-2-1-3-6(8)4-5;1-5-4(6-2)7-3/h3-8,11-15H,9-10H2,1-2H3,(H,23,27);1-11H,(H,21,22);1-8H,(H,18,19);1-7,15H,(H,17,18);1-3H,(H,10,11);1-4H,8H2;4H,1-3H3
InChIKeyHQCXMIHIAPAGMT-UHFFFAOYSA-N
MW1828.41 g/mol
LogP19.46
Rot. Bonds20

About 3-bromoaniline;4-(3-bromoanilino)-3-nitrobenzoic acid;1-(3-bromophenyl)benzimidazole-5-carboxylic acid;N-[2-(dimethylamino)ethyl]-1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxamide;4-fluoro-3-nitrobenzoic acid;1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxylic acid;trimethoxymethane

3-bromoaniline;4-(3-bromoanilino)-3-nitrobenzoic acid;1-(3-bromophenyl)benzimidazole-5-carboxylic acid;N-[2-(dimethylamino)ethyl]-1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxamide;4-fluoro-3-nitrobenzoic acid;1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxylic acid;trimethoxymethane (PubChem CID 158554555) has the molecular formula C84H72Br3FN12O16S2 and a molecular weight of 1828.41 g/mol. Its IUPAC name is 3-bromoaniline;4-(3-bromoanilino)-3-nitrobenzoic acid;1-(3-bromophenyl)benzimidazole-5-carboxylic acid;N-[2-(dimethylamino)ethyl]-1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxamide;4-fluoro-3-nitrobenzoic acid;1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxylic acid;trimethoxymethane.

Molecular Properties

Compound Name3-bromoaniline;4-(3-bromoanilino)-3-nitrobenzoic acid;1-(3-bromophenyl)benzimidazole-5-carboxylic acid;N-[2-(dimethylamino)ethyl]-1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxamide;4-fluoro-3-nitrobenzoic acid;1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxylic acid;trimethoxymethane
PubChem CID158554555
Molecular FormulaC84H72Br3FN12O16S2
Molecular Weight1828.41 g/mol
Exact Mass1824.22
IUPAC Name3-bromoaniline;4-(3-bromoanilino)-3-nitrobenzoic acid;1-(3-bromophenyl)benzimidazole-5-carboxylic acid;N-[2-(dimethylamino)ethyl]-1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxamide;4-fluoro-3-nitrobenzoic acid;1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxylic acid;trimethoxymethane
SMILESCN(C)CCNC(=O)c1ccc2c(c1)ncn2-c1cccc(-c2ccsc2)c1.COC(OC)OC.Nc1cccc(Br)c1.O=C(O)c1ccc(F)c([N+](=O)[O-])c1.O=C(O)c1ccc(Nc2cccc(Br)c2)c([N+](=O)[O-])c1.O=C(O)c1ccc2c(c1)ncn2-c1cccc(-c2ccsc2)c1.O=C(O)c1ccc2c(c1)ncn2-c1cccc(Br)c1
InChIInChI=1S/C22H22N4OS.C18H12N2O2S.C14H9BrN2O2.C13H9BrN2O4.C7H4FNO4.C6H6BrN.C4H10O3/c1-25(2)10-9-23-22(27)17-6-7-21-20(13-17)24-15-26(21)19-5-3-4-16(12-19)18-8-11-28-14-18;21-18(22)13-4-5-17-16(9-13)19-11-20(17)15-3-1-2-12(8-15)14-6-7-23-10-14;15-10-2-1-3-11(7-10)17-8-16-12-6-9(14(18)19)4-5-13(12)17;14-9-2-1-3-10(7-9)15-11-5-4-8(13(17)18)6-12(11)16(19)20;8-5-2-1-4(7(10)11)3-6(5)9(12)13;7-5-2-1-3-6(8)4-5;1-5-4(6-2)7-3/h3-8,11-15H,9-10H2,1-2H3,(H,23,27);1-11H,(H,21,22);1-8H,(H,18,19);1-7,15H,(H,17,18);1-3H,(H,10,11);1-4H,8H2;4H,1-3H3
InChIKeyHQCXMIHIAPAGMT-UHFFFAOYSA-N
XLogP19.46
TPSA387.02 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds20
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001828.41
LogP ≤ 519.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-Bromoaniline;4-(3-bromoanilino)-3-nitrobenzoic acid;1-[1-(3-bromophenyl)benzimidazole-5-carbonyl]piperidine-4-carboxamide;1-(3-bromophenyl)benzimidazole-5-carboxylic acid;4-fluoro-3-nitrobenzoic acid
CID 157239490
2-aminoethanol;3-amino-4-(2-hydroxyethylamino)benzoic acid;2-[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-2-methylbenzimidazol-1-yl]ethyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;ethyl acetate;4-fluoro-3-nitrobenzoic acid;4-(2-hydroxyethylamino)-3-nitrobenzoic acid;1-(2-hydroxyethyl)-2-methylbenzimidazole-5-carboxylic acid;(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-[2-methyl-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]benzimidazol-1-yl]ethyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;propan-2-ol
CID 157294399
2-aminoethanol;3-amino-4-(2-hydroxyethylamino)benzoic acid;2-[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-2-methylbenzimidazol-1-yl]ethyl acetate;N-(2-amino-5-thiophen-2-ylphenyl)-1-(2-hydroxyethyl)-2-methylbenzimidazole-5-carboxamide;5-(2,3-dihydrothiophen-2-yl)-2-nitroaniline;1-[2-(1-ethoxyethenoxy)ethyl]-2-methylbenzimidazole-5-carboxylic acid;4-fluoro-3-nitrobenzoic acid;4-(2-hydroxyethylamino)-3-nitrobenzoic acid;1-(2-hydroxyethyl)-2-methylbenzimidazole-5-carboxylic acid;2-[2-methyl-5-[(2-nitro-5-thiophen-2-ylphenyl)carbamoyl]benzimidazol-1-yl]ethyl acetate
CID 157547887
3-amino-4-(methylamino)benzoic acid;N-(2-amino-5-thiophen-2-ylphenyl)-1-methylbenzimidazole-5-carboxamide;4-fluoro-3-nitrobenzoic acid;4-(methylamino)-3-nitrobenzoic acid;1-methylbenzimidazole-5-carboxylic acid;1-methyl-N-(2-nitro-5-thiophen-2-ylphenyl)benzimidazole-5-carboxamide;2-nitro-5-thiophen-2-ylaniline
CID 157682895
1-(3-bromophenyl)benzimidazole-5-carboxylic acid;N-(oxan-4-yl)-1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxamide;1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxylic acid
CID 158673758
N-cyclohexyl-4-fluoro-N-methyl-3-nitrobenzamide;ethyl 4-aminobutanoate;ethyl 4-[2-amino-4-[cyclohexyl(methyl)carbamoyl]anilino]butanoate;ethyl 4-[2-amino-5-[cyclohexyl(methyl)carbamoyl]benzimidazol-1-yl]butanoate;ethyl 4-[4-[cyclohexyl(methyl)carbamoyl]-2-nitroanilino]butanoate;ethyl 4-[5-[cyclohexyl(methyl)carbamoyl]-2-(2H-thiophene-1-carbonylamino)benzimidazol-1-yl]butanoate;4-fluoro-3-nitrobenzoic acid;N-methylcyclohexanamine;thiophene-2-carbonyl chloride
CID 160038035
1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N,N-dimethyl-2-pyridin-2-ylbenzimidazole-5-carboxamide;1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate
CID 167634735

Frequently Asked Questions

What is the IUPAC name of 3-bromoaniline;4-(3-bromoanilino)-3-nitrobenzoic acid;1-(3-bromophenyl)benzimidazole-5-carboxylic acid;N-[2-(dimethylamino)ethyl]-1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxamide;4-fluoro-3-nitrobenzoic acid;1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxylic acid;trimethoxymethane?
The IUPAC name of 3-bromoaniline;4-(3-bromoanilino)-3-nitrobenzoic acid;1-(3-bromophenyl)benzimidazole-5-carboxylic acid;N-[2-(dimethylamino)ethyl]-1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxamide;4-fluoro-3-nitrobenzoic acid;1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxylic acid;trimethoxymethane (CID 158554555) is 3-bromoaniline;4-(3-bromoanilino)-3-nitrobenzoic acid;1-(3-bromophenyl)benzimidazole-5-carboxylic acid;N-[2-(dimethylamino)ethyl]-1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxamide;4-fluoro-3-nitrobenzoic acid;1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxylic acid;trimethoxymethane.
What is the SMILES notation for 3-bromoaniline;4-(3-bromoanilino)-3-nitrobenzoic acid;1-(3-bromophenyl)benzimidazole-5-carboxylic acid;N-[2-(dimethylamino)ethyl]-1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxamide;4-fluoro-3-nitrobenzoic acid;1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxylic acid;trimethoxymethane?
The canonical SMILES for 3-bromoaniline;4-(3-bromoanilino)-3-nitrobenzoic acid;1-(3-bromophenyl)benzimidazole-5-carboxylic acid;N-[2-(dimethylamino)ethyl]-1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxamide;4-fluoro-3-nitrobenzoic acid;1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxylic acid;trimethoxymethane is CN(C)CCNC(=O)c1ccc2c(c1)ncn2-c1cccc(-c2ccsc2)c1.COC(OC)OC.Nc1cccc(Br)c1.O=C(O)c1ccc(F)c([N+](=O)[O-])c1.O=C(O)c1ccc(Nc2cccc(Br)c2)c([N+](=O)[O-])c1.O=C(O)c1ccc2c(c1)ncn2-c1cccc(-c2ccsc2)c1.O=C(O)c1ccc2c(c1)ncn2-c1cccc(Br)c1.
What is the InChIKey of 3-bromoaniline;4-(3-bromoanilino)-3-nitrobenzoic acid;1-(3-bromophenyl)benzimidazole-5-carboxylic acid;N-[2-(dimethylamino)ethyl]-1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxamide;4-fluoro-3-nitrobenzoic acid;1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxylic acid;trimethoxymethane?
The InChIKey is HQCXMIHIAPAGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS.C18H12N2O2S.C14H9BrN2O2.C13H9BrN2O4.C7H4FNO4.C6H6BrN.C4H10O3/c1-25(2)10-9-23-22(27)17-6-7-21-20(13-17)24-15-26(21)19-5-3-4-16(12-19)18-8-11-28-14-18;21-18(22)13-4-5-17-16(9-13)19-11-20(17)15-3-1-2-12(8-15)14-6-7-23-10-14;15-10-2-1-3-11(7-10)17-8-16-12-6-9(14(18)19)4-5-13(12)17;14-9-2-1-3-10(7-9)15-11-5-4-8(13(17)18)6-12(11)16(19)20;8-5-2-1-4(7(10)11)3-6(5)9(12)13;7-5-2-1-3-6(8)4-5;1-5-4(6-2)7-3/h3-8,11-15H,9-10H2,1-2H3,(H,23,27);1-11H,(H,21,22);1-8H,(H,18,19);1-7,15H,(H,17,18);1-3H,(H,10,11);1-4H,8H2;4H,1-3H3.
What are the key properties of 3-bromoaniline;4-(3-bromoanilino)-3-nitrobenzoic acid;1-(3-bromophenyl)benzimidazole-5-carboxylic acid;N-[2-(dimethylamino)ethyl]-1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxamide;4-fluoro-3-nitrobenzoic acid;1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxylic acid;trimethoxymethane?
3-bromoaniline;4-(3-bromoanilino)-3-nitrobenzoic acid;1-(3-bromophenyl)benzimidazole-5-carboxylic acid;N-[2-(dimethylamino)ethyl]-1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxamide;4-fluoro-3-nitrobenzoic acid;1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxylic acid;trimethoxymethane has a molecular weight of 1828.41 g/mol, XLogP of 19.46, 20 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoaniline;4-(3-bromoanilino)-3-nitrobenzoic acid;1-(3-bromophenyl)benzimidazole-5-carboxylic acid;N-[2-(dimethylamino)ethyl]-1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxamide;4-fluoro-3-nitrobenzoic acid;1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxylic acid;trimethoxymethane is sourced from PubChem (CID 158554555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).