2-chloro-4-nitrobenzoic acid;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;methyl 4-amino-2-chlorobenzoate;methyl 2-chloro-4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]benzoate;methyl 2-chloro-4-(2-oxopropyl)benzoate;methyl 2-fluoro-4-nitrobenzoate

C67H61Cl6FN8O16 — CID 160537273

About 2-chloro-4-nitrobenzoic acid;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;methyl 4-amino-2-chlorobenzoate;methyl 2-chloro-4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]benzoate;methyl 2-chloro-4-(2-oxopropyl)benzoate;methyl 2-fluoro-4-nitrobenzoate

2-chloro-4-nitrobenzoic acid;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;methyl 4-amino-2-chlorobenzoate;methyl 2-chloro-4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]benzoate;methyl 2-chloro-4-(2-oxopropyl)benzoate;methyl 2-fluoro-4-nitrobenzoate (PubChem CID 160537273) has the molecular formula C67H61Cl6FN8O16 and a molecular weight of 1465.98 g/mol. Its IUPAC name is 2-chloro-4-nitrobenzoic acid;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;methyl 4-amino-2-chlorobenzoate;methyl 2-chloro-4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]benzoate;methyl 2-chloro-4-(2-oxopropyl)benzoate;methyl 2-fluoro-4-nitrobenzoate.

Molecular Properties

• Compound Name: 2-chloro-4-nitrobenzoic acid;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;methyl 4-amino-2-chlorobenzoate;methyl 2-chloro-4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]benzoate;methyl 2-chloro-4-(2-oxopropyl)benzoate;methyl 2-fluoro-4-nitrobenzoate
• PubChem CID: 160537273
• Molecular Formula: C67H61Cl6FN8O16
• Molecular Weight: 1465.98 g/mol
• Exact Mass: 1462.23
• IUPAC Name: 2-chloro-4-nitrobenzoic acid;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;methyl 4-amino-2-chlorobenzoate;methyl 2-chloro-4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]benzoate;methyl 2-chloro-4-(2-oxopropyl)benzoate;methyl 2-fluoro-4-nitrobenzoate
• SMILES: COC(=O)c1ccc(CC(=O)CCc2cc(C)nn2-c2cccc(Cl)c2)cc1Cl.COC(=O)c1ccc(CC(C)=O)cc1Cl.COC(=O)c1ccc(N)cc1Cl.COC(=O)c1ccc([N+](=O)[O-])cc1F.Cc1cc(CN)n(-c2cccc(Cl)c2)n1.O=C(O)c1ccc([N+](=O)[O-])cc1Cl
• InChI: InChI=1S/C22H20Cl2N2O3.C11H12ClN3.C11H11ClO3.C8H8ClNO2.C8H6FNO4.C7H4ClNO4/c1-14-10-18(26(25-14)17-5-3-4-16(23)13-17)7-8-19(27)11-15-6-9-20(21(24)12-15)22(28)29-2;1-8-5-11(7-13)15(14-8)10-4-2-3-9(12)6-10;1-7(13)5-8-3-4-9(10(12)6-8)11(14)15-2;1-12-8(11)6-3-2-5(10)4-7(6)9;1-14-8(11)6-3-2-5(10(12)13)4-7(6)9;8-6-3-4(9(12)13)1-2-5(6)7(10)11/h3-6,9-10,12-13H,7-8,11H2,1-2H3;2-6H,7,13H2,1H3;3-4,6H,5H2,1-2H3;2-4H,10H2,1H3;2-4H,1H3;1-3H,(H,10,11)
• InChIKey: QWHYYPITSRFGKJ-UHFFFAOYSA-N
• XLogP: 14.75
• TPSA: 350.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1465.98
LogP ≤ 5	14.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

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'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitrobenzoic acid;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;methyl 4-amino-2-chlorobenzoate;methyl 2-chloro-4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]benzoate;methyl 2-chloro-4-(2-oxopropyl)benzoate;methyl 2-fluoro-4-nitrobenzoate?

The IUPAC name of 2-chloro-4-nitrobenzoic acid;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;methyl 4-amino-2-chlorobenzoate;methyl 2-chloro-4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]benzoate;methyl 2-chloro-4-(2-oxopropyl)benzoate;methyl 2-fluoro-4-nitrobenzoate (CID 160537273) is 2-chloro-4-nitrobenzoic acid;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;methyl 4-amino-2-chlorobenzoate;methyl 2-chloro-4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]benzoate;methyl 2-chloro-4-(2-oxopropyl)benzoate;methyl 2-fluoro-4-nitrobenzoate.

What is the SMILES notation for 2-chloro-4-nitrobenzoic acid;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;methyl 4-amino-2-chlorobenzoate;methyl 2-chloro-4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]benzoate;methyl 2-chloro-4-(2-oxopropyl)benzoate;methyl 2-fluoro-4-nitrobenzoate?

The canonical SMILES for 2-chloro-4-nitrobenzoic acid;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;methyl 4-amino-2-chlorobenzoate;methyl 2-chloro-4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]benzoate;methyl 2-chloro-4-(2-oxopropyl)benzoate;methyl 2-fluoro-4-nitrobenzoate is COC(=O)c1ccc(CC(=O)CCc2cc(C)nn2-c2cccc(Cl)c2)cc1Cl.COC(=O)c1ccc(CC(C)=O)cc1Cl.COC(=O)c1ccc(N)cc1Cl.COC(=O)c1ccc([N+](=O)[O-])cc1F.Cc1cc(CN)n(-c2cccc(Cl)c2)n1.O=C(O)c1ccc([N+](=O)[O-])cc1Cl.

What is the InChIKey of 2-chloro-4-nitrobenzoic acid;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;methyl 4-amino-2-chlorobenzoate;methyl 2-chloro-4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]benzoate;methyl 2-chloro-4-(2-oxopropyl)benzoate;methyl 2-fluoro-4-nitrobenzoate?

The InChIKey is QWHYYPITSRFGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O3.C11H12ClN3.C11H11ClO3.C8H8ClNO2.C8H6FNO4.C7H4ClNO4/c1-14-10-18(26(25-14)17-5-3-4-16(23)13-17)7-8-19(27)11-15-6-9-20(21(24)12-15)22(28)29-2;1-8-5-11(7-13)15(14-8)10-4-2-3-9(12)6-10;1-7(13)5-8-3-4-9(10(12)6-8)11(14)15-2;1-12-8(11)6-3-2-5(10)4-7(6)9;1-14-8(11)6-3-2-5(10(12)13)4-7(6)9;8-6-3-4(9(12)13)1-2-5(6)7(10)11/h3-6,9-10,12-13H,7-8,11H2,1-2H3;2-6H,7,13H2,1H3;3-4,6H,5H2,1-2H3;2-4H,10H2,1H3;2-4H,1H3;1-3H,(H,10,11).

What are the key properties of 2-chloro-4-nitrobenzoic acid;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;methyl 4-amino-2-chlorobenzoate;methyl 2-chloro-4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]benzoate;methyl 2-chloro-4-(2-oxopropyl)benzoate;methyl 2-fluoro-4-nitrobenzoate?

2-chloro-4-nitrobenzoic acid;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;methyl 4-amino-2-chlorobenzoate;methyl 2-chloro-4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]benzoate;methyl 2-chloro-4-(2-oxopropyl)benzoate;methyl 2-fluoro-4-nitrobenzoate has a molecular weight of 1465.98 g/mol, XLogP of 14.75, 17 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-nitrobenzoic acid;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;methyl 4-amino-2-chlorobenzoate;methyl 2-chloro-4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]benzoate;methyl 2-chloro-4-(2-oxopropyl)benzoate;methyl 2-fluoro-4-nitrobenzoate is sourced from PubChem (CID 160537273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).