4-(bromomethyl)-3-nitrobenzoic acid;2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;2-(2,2-dimethylpropyl)-4-methoxy-3,5-dimethylpyridine;methanamine;methyl 2-amino-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-amino-4-propylbenzoate;methyl 4-(bromomethyl)-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-nitro-4-propylbenzoate

C94H119Br2ClN14O21 — CID 167549186

IUPAC4-(bromomethyl)-3-nitrobenzoic acid;2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;2-(2,2-dimethylpropyl)-4-methoxy-3,5-dimethylpyridine;methanamine;methyl 2-amino-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-amino-4-propylbenzoate;methyl 4-(bromomethyl)-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-nitro-4-propylbenzoate
SMILESCCCc1ccc(C(=O)OC)cc1N.CCCc1ccc(C(=O)OC)cc1[N+](=O)[O-].CN.COC(=O)c1ccc(CBr)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)N=C(N(C)Cc1ncc(C)c(OC)c1C)N(C)C2.COC(=O)c1ccc2c(c1)N=C(N)N(C)C2.COc1c(C)cnc(CC(C)(C)C)c1C.COc1c(C)cnc(CCl)c1C.O=C(O)c1ccc(CBr)c([N+](=O)[O-])c1
InChIInChI=1S/C21H26N4O3.C13H21NO.C11H13N3O2.C11H13NO4.C11H15NO2.C9H8BrNO4.C9H12ClNO.C8H6BrNO4.CH5N/c1-13-10-22-18(14(2)19(13)27-5)12-25(4)21-23-17-9-15(20(26)28-6)7-8-16(17)11-24(21)3;1-9-8-14-11(7-13(3,4)5)10(2)12(9)15-6;1-14-6-8-4-3-7(10(15)16-2)5-9(8)13-11(14)12;1-3-4-8-5-6-9(11(13)16-2)7-10(8)12(14)15;1-3-4-8-5-6-9(7-10(8)12)11(13)14-2;1-15-9(12)6-2-3-7(5-10)8(4-6)11(13)14;1-6-5-11-8(4-10)7(2)9(6)12-3;9-4-6-2-1-5(8(11)12)3-7(6)10(13)14;1-2/h7-10H,11-12H2,1-6H3;8H,7H2,1-6H3;3-5H,6H2,1-2H3,(H2,12,13);5-7H,3-4H2,1-2H3;5-7H,3-4,12H2,1-2H3;2-4H,5H2,1H3;5H,4H2,1-3H3;1-3H,4H2,(H,11,12);2H2,1H3
InChIKeyCEMQCGYLSYVIJL-UHFFFAOYSA-N
MW1976.32 g/mol
LogP18.05
Rot. Bonds22

About 4-(bromomethyl)-3-nitrobenzoic acid;2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;2-(2,2-dimethylpropyl)-4-methoxy-3,5-dimethylpyridine;methanamine;methyl 2-amino-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-amino-4-propylbenzoate;methyl 4-(bromomethyl)-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-nitro-4-propylbenzoate

4-(bromomethyl)-3-nitrobenzoic acid;2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;2-(2,2-dimethylpropyl)-4-methoxy-3,5-dimethylpyridine;methanamine;methyl 2-amino-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-amino-4-propylbenzoate;methyl 4-(bromomethyl)-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-nitro-4-propylbenzoate (PubChem CID 167549186) has the molecular formula C94H119Br2ClN14O21 and a molecular weight of 1976.32 g/mol. Its IUPAC name is 4-(bromomethyl)-3-nitrobenzoic acid;2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;2-(2,2-dimethylpropyl)-4-methoxy-3,5-dimethylpyridine;methanamine;methyl 2-amino-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-amino-4-propylbenzoate;methyl 4-(bromomethyl)-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-nitro-4-propylbenzoate.

Molecular Properties

Compound Name4-(bromomethyl)-3-nitrobenzoic acid;2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;2-(2,2-dimethylpropyl)-4-methoxy-3,5-dimethylpyridine;methanamine;methyl 2-amino-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-amino-4-propylbenzoate;methyl 4-(bromomethyl)-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-nitro-4-propylbenzoate
PubChem CID167549186
Molecular FormulaC94H119Br2ClN14O21
Molecular Weight1976.32 g/mol
Exact Mass1972.67
IUPAC Name4-(bromomethyl)-3-nitrobenzoic acid;2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;2-(2,2-dimethylpropyl)-4-methoxy-3,5-dimethylpyridine;methanamine;methyl 2-amino-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-amino-4-propylbenzoate;methyl 4-(bromomethyl)-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-nitro-4-propylbenzoate
SMILESCCCc1ccc(C(=O)OC)cc1N.CCCc1ccc(C(=O)OC)cc1[N+](=O)[O-].CN.COC(=O)c1ccc(CBr)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)N=C(N(C)Cc1ncc(C)c(OC)c1C)N(C)C2.COC(=O)c1ccc2c(c1)N=C(N)N(C)C2.COc1c(C)cnc(CC(C)(C)C)c1C.COc1c(C)cnc(CCl)c1C.O=C(O)c1ccc(CBr)c([N+](=O)[O-])c1
InChIInChI=1S/C21H26N4O3.C13H21NO.C11H13N3O2.C11H13NO4.C11H15NO2.C9H8BrNO4.C9H12ClNO.C8H6BrNO4.CH5N/c1-13-10-22-18(14(2)19(13)27-5)12-25(4)21-23-17-9-15(20(26)28-6)7-8-16(17)11-24(21)3;1-9-8-14-11(7-13(3,4)5)10(2)12(9)15-6;1-14-6-8-4-3-7(10(15)16-2)5-9(8)13-11(14)12;1-3-4-8-5-6-9(11(13)16-2)7-10(8)12(14)15;1-3-4-8-5-6-9(7-10(8)12)11(13)14-2;1-15-9(12)6-2-3-7(5-10)8(4-6)11(13)14;1-6-5-11-8(4-10)7(2)9(6)12-3;9-4-6-2-1-5(8(11)12)3-7(6)10(13)14;1-2/h7-10H,11-12H2,1-6H3;8H,7H2,1-6H3;3-5H,6H2,1-2H3,(H2,12,13);5-7H,3-4H2,1-2H3;5-7H,3-4,12H2,1-2H3;2-4H,5H2,1H3;5H,4H2,1-3H3;1-3H,4H2,(H,11,12);2H2,1H3
InChIKeyCEMQCGYLSYVIJL-UHFFFAOYSA-N
XLogP18.05
TPSA477.08 Ų
H-Bond Donors4
H-Bond Acceptors31
Rotatable Bonds22
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001976.32
LogP ≤ 518.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 4-(bromomethyl)-3-nitrobenzoic acid;2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;2-(2,2-dimethylpropyl)-4-methoxy-3,5-dimethylpyridine;methanamine;methyl 2-amino-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-amino-4-propylbenzoate;methyl 4-(bromomethyl)-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-nitro-4-propylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-3-nitrobenzoic acid;2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;2-(2,2-dimethylpropyl)-4-methoxy-3,5-dimethylpyridine;methanamine;methyl 2-amino-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-amino-4-propylbenzoate;methyl 4-(bromomethyl)-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-nitro-4-propylbenzoate?
The IUPAC name of 4-(bromomethyl)-3-nitrobenzoic acid;2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;2-(2,2-dimethylpropyl)-4-methoxy-3,5-dimethylpyridine;methanamine;methyl 2-amino-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-amino-4-propylbenzoate;methyl 4-(bromomethyl)-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-nitro-4-propylbenzoate (CID 167549186) is 4-(bromomethyl)-3-nitrobenzoic acid;2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;2-(2,2-dimethylpropyl)-4-methoxy-3,5-dimethylpyridine;methanamine;methyl 2-amino-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-amino-4-propylbenzoate;methyl 4-(bromomethyl)-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-nitro-4-propylbenzoate.
What is the SMILES notation for 4-(bromomethyl)-3-nitrobenzoic acid;2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;2-(2,2-dimethylpropyl)-4-methoxy-3,5-dimethylpyridine;methanamine;methyl 2-amino-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-amino-4-propylbenzoate;methyl 4-(bromomethyl)-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-nitro-4-propylbenzoate?
The canonical SMILES for 4-(bromomethyl)-3-nitrobenzoic acid;2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;2-(2,2-dimethylpropyl)-4-methoxy-3,5-dimethylpyridine;methanamine;methyl 2-amino-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-amino-4-propylbenzoate;methyl 4-(bromomethyl)-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-nitro-4-propylbenzoate is CCCc1ccc(C(=O)OC)cc1N.CCCc1ccc(C(=O)OC)cc1[N+](=O)[O-].CN.COC(=O)c1ccc(CBr)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)N=C(N(C)Cc1ncc(C)c(OC)c1C)N(C)C2.COC(=O)c1ccc2c(c1)N=C(N)N(C)C2.COc1c(C)cnc(CC(C)(C)C)c1C.COc1c(C)cnc(CCl)c1C.O=C(O)c1ccc(CBr)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(bromomethyl)-3-nitrobenzoic acid;2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;2-(2,2-dimethylpropyl)-4-methoxy-3,5-dimethylpyridine;methanamine;methyl 2-amino-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-amino-4-propylbenzoate;methyl 4-(bromomethyl)-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-nitro-4-propylbenzoate?
The InChIKey is CEMQCGYLSYVIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3.C13H21NO.C11H13N3O2.C11H13NO4.C11H15NO2.C9H8BrNO4.C9H12ClNO.C8H6BrNO4.CH5N/c1-13-10-22-18(14(2)19(13)27-5)12-25(4)21-23-17-9-15(20(26)28-6)7-8-16(17)11-24(21)3;1-9-8-14-11(7-13(3,4)5)10(2)12(9)15-6;1-14-6-8-4-3-7(10(15)16-2)5-9(8)13-11(14)12;1-3-4-8-5-6-9(11(13)16-2)7-10(8)12(14)15;1-3-4-8-5-6-9(7-10(8)12)11(13)14-2;1-15-9(12)6-2-3-7(5-10)8(4-6)11(13)14;1-6-5-11-8(4-10)7(2)9(6)12-3;9-4-6-2-1-5(8(11)12)3-7(6)10(13)14;1-2/h7-10H,11-12H2,1-6H3;8H,7H2,1-6H3;3-5H,6H2,1-2H3,(H2,12,13);5-7H,3-4H2,1-2H3;5-7H,3-4,12H2,1-2H3;2-4H,5H2,1H3;5H,4H2,1-3H3;1-3H,4H2,(H,11,12);2H2,1H3.
What are the key properties of 4-(bromomethyl)-3-nitrobenzoic acid;2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;2-(2,2-dimethylpropyl)-4-methoxy-3,5-dimethylpyridine;methanamine;methyl 2-amino-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-amino-4-propylbenzoate;methyl 4-(bromomethyl)-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-nitro-4-propylbenzoate?
4-(bromomethyl)-3-nitrobenzoic acid;2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;2-(2,2-dimethylpropyl)-4-methoxy-3,5-dimethylpyridine;methanamine;methyl 2-amino-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-amino-4-propylbenzoate;methyl 4-(bromomethyl)-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-nitro-4-propylbenzoate has a molecular weight of 1976.32 g/mol, XLogP of 18.05, 22 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-3-nitrobenzoic acid;2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;2-(2,2-dimethylpropyl)-4-methoxy-3,5-dimethylpyridine;methanamine;methyl 2-amino-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-amino-4-propylbenzoate;methyl 4-(bromomethyl)-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-nitro-4-propylbenzoate is sourced from PubChem (CID 167549186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).