1-bromo-2-methoxy-5-methyl-3-nitrobenzene;2-bromo-4-methyl-6-nitrophenol;2-bromo-4-methylphenol;3-[2-hydroxy-5-methyl-3-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid;3-(2-hydroxy-5-methyl-3-nitrophenyl)benzoic acid;3-(2-methoxy-5-methyl-3-nitrophenyl)benzoic acid

C79H71Br3N8O21 — CID 158712639

IUPAC1-bromo-2-methoxy-5-methyl-3-nitrobenzene;2-bromo-4-methyl-6-nitrophenol;2-bromo-4-methylphenol;3-[2-hydroxy-5-methyl-3-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid;3-(2-hydroxy-5-methyl-3-nitrophenyl)benzoic acid;3-(2-methoxy-5-methyl-3-nitrophenyl)benzoic acid
SMILESCOc1c(-c2cccc(C(=O)O)c2)cc(C)cc1[N+](=O)[O-].COc1c(Br)cc(C)cc1[N+](=O)[O-].Cc1cc(-c2cccc(C(=O)O)c2)c(O)c([N+](=O)[O-])c1.Cc1cc(/N=N/c2c(C)[nH]n(-c3ccc4c(c3)CCCC4)c2=O)c(O)c(-c2cccc(C(=O)O)c2)c1.Cc1cc(Br)c(O)c([N+](=O)[O-])c1.Cc1ccc(O)c(Br)c1
InChIInChI=1S/C28H26N4O4.C15H13NO5.C14H11NO5.C8H8BrNO3.C7H6BrNO3.C7H7BrO/c1-16-12-23(20-8-5-9-21(14-20)28(35)36)26(33)24(13-16)29-30-25-17(2)31-32(27(25)34)22-11-10-18-6-3-4-7-19(18)15-22;1-9-6-12(14(21-2)13(7-9)16(19)20)10-4-3-5-11(8-10)15(17)18;1-8-5-11(13(16)12(6-8)15(19)20)9-3-2-4-10(7-9)14(17)18;1-5-3-6(9)8(13-2)7(4-5)10(11)12;1-4-2-5(8)7(10)6(3-4)9(11)12;1-5-2-3-7(9)6(8)4-5/h5,8-15,31,33H,3-4,6-7H2,1-2H3,(H,35,36);3-8H,1-2H3,(H,17,18);2-7,16H,1H3,(H,17,18);3-4H,1-2H3;2-3,10H,1H3;2-4,9H,1H3/b30-29+;;;;;
InChIKeyZHAYZSXPZBGAQY-IZADCPSVSA-N
MW1708.18 g/mol
LogP19.91
Rot. Bonds15

About 1-bromo-2-methoxy-5-methyl-3-nitrobenzene;2-bromo-4-methyl-6-nitrophenol;2-bromo-4-methylphenol;3-[2-hydroxy-5-methyl-3-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid;3-(2-hydroxy-5-methyl-3-nitrophenyl)benzoic acid;3-(2-methoxy-5-methyl-3-nitrophenyl)benzoic acid

1-bromo-2-methoxy-5-methyl-3-nitrobenzene;2-bromo-4-methyl-6-nitrophenol;2-bromo-4-methylphenol;3-[2-hydroxy-5-methyl-3-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid;3-(2-hydroxy-5-methyl-3-nitrophenyl)benzoic acid;3-(2-methoxy-5-methyl-3-nitrophenyl)benzoic acid (PubChem CID 158712639) has the molecular formula C79H71Br3N8O21 and a molecular weight of 1708.18 g/mol. Its IUPAC name is 1-bromo-2-methoxy-5-methyl-3-nitrobenzene;2-bromo-4-methyl-6-nitrophenol;2-bromo-4-methylphenol;3-[2-hydroxy-5-methyl-3-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid;3-(2-hydroxy-5-methyl-3-nitrophenyl)benzoic acid;3-(2-methoxy-5-methyl-3-nitrophenyl)benzoic acid.

Molecular Properties

Compound Name1-bromo-2-methoxy-5-methyl-3-nitrobenzene;2-bromo-4-methyl-6-nitrophenol;2-bromo-4-methylphenol;3-[2-hydroxy-5-methyl-3-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid;3-(2-hydroxy-5-methyl-3-nitrophenyl)benzoic acid;3-(2-methoxy-5-methyl-3-nitrophenyl)benzoic acid
PubChem CID158712639
Molecular FormulaC79H71Br3N8O21
Molecular Weight1708.18 g/mol
Exact Mass1704.23
IUPAC Name1-bromo-2-methoxy-5-methyl-3-nitrobenzene;2-bromo-4-methyl-6-nitrophenol;2-bromo-4-methylphenol;3-[2-hydroxy-5-methyl-3-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid;3-(2-hydroxy-5-methyl-3-nitrophenyl)benzoic acid;3-(2-methoxy-5-methyl-3-nitrophenyl)benzoic acid
SMILESCOc1c(-c2cccc(C(=O)O)c2)cc(C)cc1[N+](=O)[O-].COc1c(Br)cc(C)cc1[N+](=O)[O-].Cc1cc(-c2cccc(C(=O)O)c2)c(O)c([N+](=O)[O-])c1.Cc1cc(/N=N/c2c(C)[nH]n(-c3ccc4c(c3)CCCC4)c2=O)c(O)c(-c2cccc(C(=O)O)c2)c1.Cc1cc(Br)c(O)c([N+](=O)[O-])c1.Cc1ccc(O)c(Br)c1
InChIInChI=1S/C28H26N4O4.C15H13NO5.C14H11NO5.C8H8BrNO3.C7H6BrNO3.C7H7BrO/c1-16-12-23(20-8-5-9-21(14-20)28(35)36)26(33)24(13-16)29-30-25-17(2)31-32(27(25)34)22-11-10-18-6-3-4-7-19(18)15-22;1-9-6-12(14(21-2)13(7-9)16(19)20)10-4-3-5-11(8-10)15(17)18;1-8-5-11(13(16)12(6-8)15(19)20)9-3-2-4-10(7-9)14(17)18;1-5-3-6(9)8(13-2)7(4-5)10(11)12;1-4-2-5(8)7(10)6(3-4)9(11)12;1-5-2-3-7(9)6(8)4-5/h5,8-15,31,33H,3-4,6-7H2,1-2H3,(H,35,36);3-8H,1-2H3,(H,17,18);2-7,16H,1H3,(H,17,18);3-4H,1-2H3;2-3,10H,1H3;2-4,9H,1H3/b30-29+;;;;;
InChIKeyZHAYZSXPZBGAQY-IZADCPSVSA-N
XLogP19.91
TPSA446.35 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001708.18
LogP ≤ 519.91
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methoxy-5-methyl-3-nitrobenzene;2-bromo-4-methyl-6-nitrophenol;2-bromo-4-methylphenol;3-[2-hydroxy-5-methyl-3-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid;3-(2-hydroxy-5-methyl-3-nitrophenyl)benzoic acid;3-(2-methoxy-5-methyl-3-nitrophenyl)benzoic acid?
The IUPAC name of 1-bromo-2-methoxy-5-methyl-3-nitrobenzene;2-bromo-4-methyl-6-nitrophenol;2-bromo-4-methylphenol;3-[2-hydroxy-5-methyl-3-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid;3-(2-hydroxy-5-methyl-3-nitrophenyl)benzoic acid;3-(2-methoxy-5-methyl-3-nitrophenyl)benzoic acid (CID 158712639) is 1-bromo-2-methoxy-5-methyl-3-nitrobenzene;2-bromo-4-methyl-6-nitrophenol;2-bromo-4-methylphenol;3-[2-hydroxy-5-methyl-3-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid;3-(2-hydroxy-5-methyl-3-nitrophenyl)benzoic acid;3-(2-methoxy-5-methyl-3-nitrophenyl)benzoic acid.
What is the SMILES notation for 1-bromo-2-methoxy-5-methyl-3-nitrobenzene;2-bromo-4-methyl-6-nitrophenol;2-bromo-4-methylphenol;3-[2-hydroxy-5-methyl-3-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid;3-(2-hydroxy-5-methyl-3-nitrophenyl)benzoic acid;3-(2-methoxy-5-methyl-3-nitrophenyl)benzoic acid?
The canonical SMILES for 1-bromo-2-methoxy-5-methyl-3-nitrobenzene;2-bromo-4-methyl-6-nitrophenol;2-bromo-4-methylphenol;3-[2-hydroxy-5-methyl-3-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid;3-(2-hydroxy-5-methyl-3-nitrophenyl)benzoic acid;3-(2-methoxy-5-methyl-3-nitrophenyl)benzoic acid is COc1c(-c2cccc(C(=O)O)c2)cc(C)cc1[N+](=O)[O-].COc1c(Br)cc(C)cc1[N+](=O)[O-].Cc1cc(-c2cccc(C(=O)O)c2)c(O)c([N+](=O)[O-])c1.Cc1cc(/N=N/c2c(C)[nH]n(-c3ccc4c(c3)CCCC4)c2=O)c(O)c(-c2cccc(C(=O)O)c2)c1.Cc1cc(Br)c(O)c([N+](=O)[O-])c1.Cc1ccc(O)c(Br)c1.
What is the InChIKey of 1-bromo-2-methoxy-5-methyl-3-nitrobenzene;2-bromo-4-methyl-6-nitrophenol;2-bromo-4-methylphenol;3-[2-hydroxy-5-methyl-3-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid;3-(2-hydroxy-5-methyl-3-nitrophenyl)benzoic acid;3-(2-methoxy-5-methyl-3-nitrophenyl)benzoic acid?
The InChIKey is ZHAYZSXPZBGAQY-IZADCPSVSA-N. The full InChI is InChI=1S/C28H26N4O4.C15H13NO5.C14H11NO5.C8H8BrNO3.C7H6BrNO3.C7H7BrO/c1-16-12-23(20-8-5-9-21(14-20)28(35)36)26(33)24(13-16)29-30-25-17(2)31-32(27(25)34)22-11-10-18-6-3-4-7-19(18)15-22;1-9-6-12(14(21-2)13(7-9)16(19)20)10-4-3-5-11(8-10)15(17)18;1-8-5-11(13(16)12(6-8)15(19)20)9-3-2-4-10(7-9)14(17)18;1-5-3-6(9)8(13-2)7(4-5)10(11)12;1-4-2-5(8)7(10)6(3-4)9(11)12;1-5-2-3-7(9)6(8)4-5/h5,8-15,31,33H,3-4,6-7H2,1-2H3,(H,35,36);3-8H,1-2H3,(H,17,18);2-7,16H,1H3,(H,17,18);3-4H,1-2H3;2-3,10H,1H3;2-4,9H,1H3/b30-29+;;;;;.
What are the key properties of 1-bromo-2-methoxy-5-methyl-3-nitrobenzene;2-bromo-4-methyl-6-nitrophenol;2-bromo-4-methylphenol;3-[2-hydroxy-5-methyl-3-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid;3-(2-hydroxy-5-methyl-3-nitrophenyl)benzoic acid;3-(2-methoxy-5-methyl-3-nitrophenyl)benzoic acid?
1-bromo-2-methoxy-5-methyl-3-nitrobenzene;2-bromo-4-methyl-6-nitrophenol;2-bromo-4-methylphenol;3-[2-hydroxy-5-methyl-3-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid;3-(2-hydroxy-5-methyl-3-nitrophenyl)benzoic acid;3-(2-methoxy-5-methyl-3-nitrophenyl)benzoic acid has a molecular weight of 1708.18 g/mol, XLogP of 19.91, 15 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methoxy-5-methyl-3-nitrobenzene;2-bromo-4-methyl-6-nitrophenol;2-bromo-4-methylphenol;3-[2-hydroxy-5-methyl-3-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid;3-(2-hydroxy-5-methyl-3-nitrophenyl)benzoic acid;3-(2-methoxy-5-methyl-3-nitrophenyl)benzoic acid is sourced from PubChem (CID 158712639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).