3-bromo-2-methyl-5-nitrobenzoic acid;6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,5-dimethyl-1-benzofuran-4-carboxamide;methyl 5-amino-3-bromo-2-methylbenzoate;methyl 3-bromo-5-hydroxy-2-methylbenzoate;methyl 3-bromo-2-methyl-5-nitrobenzoate;methyl 3-bromo-2-methyl-5-prop-2-ynoxybenzoate;2-methyl-5-nitrobenzoic acid

C81H84Br5N7O25 — CID 158530838

About 3-bromo-2-methyl-5-nitrobenzoic acid;6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,5-dimethyl-1-benzofuran-4-carboxamide;methyl 5-amino-3-bromo-2-methylbenzoate;methyl 3-bromo-5-hydroxy-2-methylbenzoate;methyl 3-bromo-2-methyl-5-nitrobenzoate;methyl 3-bromo-2-methyl-5-prop-2-ynoxybenzoate;2-methyl-5-nitrobenzoic acid

3-bromo-2-methyl-5-nitrobenzoic acid;6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,5-dimethyl-1-benzofuran-4-carboxamide;methyl 5-amino-3-bromo-2-methylbenzoate;methyl 3-bromo-5-hydroxy-2-methylbenzoate;methyl 3-bromo-2-methyl-5-nitrobenzoate;methyl 3-bromo-2-methyl-5-prop-2-ynoxybenzoate;2-methyl-5-nitrobenzoic acid (PubChem CID 158530838) has the molecular formula C81H84Br5N7O25 and a molecular weight of 1955.11 g/mol. Its IUPAC name is 3-bromo-2-methyl-5-nitrobenzoic acid;6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,5-dimethyl-1-benzofuran-4-carboxamide;methyl 5-amino-3-bromo-2-methylbenzoate;methyl 3-bromo-5-hydroxy-2-methylbenzoate;methyl 3-bromo-2-methyl-5-nitrobenzoate;methyl 3-bromo-2-methyl-5-prop-2-ynoxybenzoate;2-methyl-5-nitrobenzoic acid.

Molecular Properties

• Compound Name: 3-bromo-2-methyl-5-nitrobenzoic acid;6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,5-dimethyl-1-benzofuran-4-carboxamide;methyl 5-amino-3-bromo-2-methylbenzoate;methyl 3-bromo-5-hydroxy-2-methylbenzoate;methyl 3-bromo-2-methyl-5-nitrobenzoate;methyl 3-bromo-2-methyl-5-prop-2-ynoxybenzoate;2-methyl-5-nitrobenzoic acid
• PubChem CID: 158530838
• Molecular Formula: C81H84Br5N7O25
• Molecular Weight: 1955.11 g/mol
• Exact Mass: 1949.14
• IUPAC Name: 3-bromo-2-methyl-5-nitrobenzoic acid;6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,5-dimethyl-1-benzofuran-4-carboxamide;methyl 5-amino-3-bromo-2-methylbenzoate;methyl 3-bromo-5-hydroxy-2-methylbenzoate;methyl 3-bromo-2-methyl-5-nitrobenzoate;methyl 3-bromo-2-methyl-5-prop-2-ynoxybenzoate;2-methyl-5-nitrobenzoic acid
• SMILES: C#CCOc1cc(Br)c(C)c(C(=O)OC)c1.CCN(c1cc2oc(C)cc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1.COC(=O)c1cc(N)cc(Br)c1C.COC(=O)c1cc(O)cc(Br)c1C.COC(=O)c1cc([N+](=O)[O-])cc(Br)c1C.Cc1c(Br)cc([N+](=O)[O-])cc1C(=O)O.Cc1ccc([N+](=O)[O-])cc1C(=O)O
• InChI: InChI=1S/C26H33N3O5.C12H11BrO3.C9H8BrNO4.C9H10BrNO2.C9H9BrO3.C8H6BrNO4.C8H7NO4/c1-6-29(18-7-9-33-10-8-18)21-13-23-19(12-16(3)34-23)24(17(21)4)26(31)27-14-20-22(32-5)11-15(2)28-25(20)30;1-4-5-16-9-6-10(12(14)15-3)8(2)11(13)7-9;1-5-7(9(12)15-2)3-6(11(13)14)4-8(5)10;2*1-5-7(9(12)13-2)3-6(11)4-8(5)10;1-4-6(8(11)12)2-5(10(13)14)3-7(4)9;1-5-2-3-6(9(12)13)4-7(5)8(10)11/h11-13,18H,6-10,14H2,1-5H3,(H,27,31)(H,28,30);1,6-7H,5H2,2-3H3;3-4H,1-2H3;3-4H,11H2,1-2H3;3-4,11H,1-2H3;2-3H,1H3,(H,11,12);2-4H,1H3,(H,10,11)
• InChIKey: HNIOVFOQLXFQCE-UHFFFAOYSA-N
• XLogP: 17.34
• TPSA: 461.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1955.11
LogP ≤ 5	17.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-5-nitrobenzoic acid;6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,5-dimethyl-1-benzofuran-4-carboxamide;methyl 5-amino-3-bromo-2-methylbenzoate;methyl 3-bromo-5-hydroxy-2-methylbenzoate;methyl 3-bromo-2-methyl-5-nitrobenzoate;methyl 3-bromo-2-methyl-5-prop-2-ynoxybenzoate;2-methyl-5-nitrobenzoic acid?

The IUPAC name of 3-bromo-2-methyl-5-nitrobenzoic acid;6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,5-dimethyl-1-benzofuran-4-carboxamide;methyl 5-amino-3-bromo-2-methylbenzoate;methyl 3-bromo-5-hydroxy-2-methylbenzoate;methyl 3-bromo-2-methyl-5-nitrobenzoate;methyl 3-bromo-2-methyl-5-prop-2-ynoxybenzoate;2-methyl-5-nitrobenzoic acid (CID 158530838) is 3-bromo-2-methyl-5-nitrobenzoic acid;6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,5-dimethyl-1-benzofuran-4-carboxamide;methyl 5-amino-3-bromo-2-methylbenzoate;methyl 3-bromo-5-hydroxy-2-methylbenzoate;methyl 3-bromo-2-methyl-5-nitrobenzoate;methyl 3-bromo-2-methyl-5-prop-2-ynoxybenzoate;2-methyl-5-nitrobenzoic acid.

What is the SMILES notation for 3-bromo-2-methyl-5-nitrobenzoic acid;6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,5-dimethyl-1-benzofuran-4-carboxamide;methyl 5-amino-3-bromo-2-methylbenzoate;methyl 3-bromo-5-hydroxy-2-methylbenzoate;methyl 3-bromo-2-methyl-5-nitrobenzoate;methyl 3-bromo-2-methyl-5-prop-2-ynoxybenzoate;2-methyl-5-nitrobenzoic acid?

The canonical SMILES for 3-bromo-2-methyl-5-nitrobenzoic acid;6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,5-dimethyl-1-benzofuran-4-carboxamide;methyl 5-amino-3-bromo-2-methylbenzoate;methyl 3-bromo-5-hydroxy-2-methylbenzoate;methyl 3-bromo-2-methyl-5-nitrobenzoate;methyl 3-bromo-2-methyl-5-prop-2-ynoxybenzoate;2-methyl-5-nitrobenzoic acid is C#CCOc1cc(Br)c(C)c(C(=O)OC)c1.CCN(c1cc2oc(C)cc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1.COC(=O)c1cc(N)cc(Br)c1C.COC(=O)c1cc(O)cc(Br)c1C.COC(=O)c1cc([N+](=O)[O-])cc(Br)c1C.Cc1c(Br)cc([N+](=O)[O-])cc1C(=O)O.Cc1ccc([N+](=O)[O-])cc1C(=O)O.

What is the InChIKey of 3-bromo-2-methyl-5-nitrobenzoic acid;6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,5-dimethyl-1-benzofuran-4-carboxamide;methyl 5-amino-3-bromo-2-methylbenzoate;methyl 3-bromo-5-hydroxy-2-methylbenzoate;methyl 3-bromo-2-methyl-5-nitrobenzoate;methyl 3-bromo-2-methyl-5-prop-2-ynoxybenzoate;2-methyl-5-nitrobenzoic acid?

The InChIKey is HNIOVFOQLXFQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5.C12H11BrO3.C9H8BrNO4.C9H10BrNO2.C9H9BrO3.C8H6BrNO4.C8H7NO4/c1-6-29(18-7-9-33-10-8-18)21-13-23-19(12-16(3)34-23)24(17(21)4)26(31)27-14-20-22(32-5)11-15(2)28-25(20)30;1-4-5-16-9-6-10(12(14)15-3)8(2)11(13)7-9;1-5-7(9(12)15-2)3-6(11(13)14)4-8(5)10;2*1-5-7(9(12)13-2)3-6(11)4-8(5)10;1-4-6(8(11)12)2-5(10(13)14)3-7(4)9;1-5-2-3-6(9(12)13)4-7(5)8(10)11/h11-13,18H,6-10,14H2,1-5H3,(H,27,31)(H,28,30);1,6-7H,5H2,2-3H3;3-4H,1-2H3;3-4H,11H2,1-2H3;3-4,11H,1-2H3;2-3H,1H3,(H,11,12);2-4H,1H3,(H,10,11).

What are the key properties of 3-bromo-2-methyl-5-nitrobenzoic acid;6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,5-dimethyl-1-benzofuran-4-carboxamide;methyl 5-amino-3-bromo-2-methylbenzoate;methyl 3-bromo-5-hydroxy-2-methylbenzoate;methyl 3-bromo-2-methyl-5-nitrobenzoate;methyl 3-bromo-2-methyl-5-prop-2-ynoxybenzoate;2-methyl-5-nitrobenzoic acid?

3-bromo-2-methyl-5-nitrobenzoic acid;6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,5-dimethyl-1-benzofuran-4-carboxamide;methyl 5-amino-3-bromo-2-methylbenzoate;methyl 3-bromo-5-hydroxy-2-methylbenzoate;methyl 3-bromo-2-methyl-5-nitrobenzoate;methyl 3-bromo-2-methyl-5-prop-2-ynoxybenzoate;2-methyl-5-nitrobenzoic acid has a molecular weight of 1955.11 g/mol, XLogP of 17.34, 18 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-2-methyl-5-nitrobenzoic acid;6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,5-dimethyl-1-benzofuran-4-carboxamide;methyl 5-amino-3-bromo-2-methylbenzoate;methyl 3-bromo-5-hydroxy-2-methylbenzoate;methyl 3-bromo-2-methyl-5-nitrobenzoate;methyl 3-bromo-2-methyl-5-prop-2-ynoxybenzoate;2-methyl-5-nitrobenzoic acid is sourced from PubChem (CID 158530838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).