4-chloro-3-nitrobenzoic acid;deuterium monohydride;ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl prop-2-enoate;ethyl 4-pyridin-2-ylbutanoate;4-(methylamino)-3-nitrobenzoic acid;pyridin-2-amine;thionyl dichloride

C72H85Cl3N14O21S — CID 157499681

About 4-chloro-3-nitrobenzoic acid;deuterium monohydride;ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl prop-2-enoate;ethyl 4-pyridin-2-ylbutanoate;4-(methylamino)-3-nitrobenzoic acid;pyridin-2-amine;thionyl dichloride

4-chloro-3-nitrobenzoic acid;deuterium monohydride;ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl prop-2-enoate;ethyl 4-pyridin-2-ylbutanoate;4-(methylamino)-3-nitrobenzoic acid;pyridin-2-amine;thionyl dichloride (PubChem CID 157499681) has the molecular formula C72H85Cl3N14O21S and a molecular weight of 1621.98 g/mol. Its IUPAC name is 4-chloro-3-nitrobenzoic acid;deuterium monohydride;ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl prop-2-enoate;ethyl 4-pyridin-2-ylbutanoate;4-(methylamino)-3-nitrobenzoic acid;pyridin-2-amine;thionyl dichloride.

Molecular Properties

• Compound Name: 4-chloro-3-nitrobenzoic acid;deuterium monohydride;ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl prop-2-enoate;ethyl 4-pyridin-2-ylbutanoate;4-(methylamino)-3-nitrobenzoic acid;pyridin-2-amine;thionyl dichloride
• PubChem CID: 157499681
• Molecular Formula: C72H85Cl3N14O21S
• Molecular Weight: 1621.98 g/mol
• Exact Mass: 1619.49
• IUPAC Name: 4-chloro-3-nitrobenzoic acid;deuterium monohydride;ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl prop-2-enoate;ethyl 4-pyridin-2-ylbutanoate;4-(methylamino)-3-nitrobenzoic acid;pyridin-2-amine;thionyl dichloride
• SMILES: C=CC(=O)OCC.CCOC(=O)CCCc1ccccn1.CCOC(=O)CCN(C(=O)c1ccc(NC)c(N)c1)c1ccccn1.CCOC(=O)CCN(C(=O)c1ccc(NC)c([N+](=O)[O-])c1)c1ccccn1.CNc1ccc(C(=O)O)cc1[N+](=O)[O-].Nc1ccccn1.O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1.O=S(Cl)Cl.[H][2H]
• InChI: InChI=1S/C18H20N4O5.C18H22N4O3.C11H15NO2.C8H8N2O4.C7H4ClNO4.C5H6N2.C5H8O2.Cl2OS.H2/c1-3-27-17(23)9-11-21(16-6-4-5-10-20-16)18(24)13-7-8-14(19-2)15(12-13)22(25)26;1-3-25-17(23)9-11-22(16-6-4-5-10-21-16)18(24)13-7-8-15(20-2)14(19)12-13;1-2-14-11(13)8-5-7-10-6-3-4-9-12-10;1-9-6-3-2-5(8(11)12)4-7(6)10(13)14;8-5-2-1-4(7(10)11)3-6(5)9(12)13;6-5-3-1-2-4-7-5;1-3-5(6)7-4-2;1-4(2)3;/h4-8,10,12,19H,3,9,11H2,1-2H3;4-8,10,12,20H,3,9,11,19H2,1-2H3;3-4,6,9H,2,5,7-8H2,1H3;2-4,9H,1H3,(H,11,12);1-3H,(H,10,11);1-4H,(H2,6,7);3H,1,4H2,2H3;;1H/i;;;;;;;;1+1
• InChIKey: BYGKJXNDJHHNPM-CIZYBWJASA-N
• XLogP: 12.87
• TPSA: 506.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 27
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1621.98
LogP ≤ 5	12.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 4-chloro-3-nitrobenzoic acid;deuterium monohydride;ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl prop-2-enoate;ethyl 4-pyridin-2-ylbutanoate;4-(methylamino)-3-nitrobenzoic acid;pyridin-2-amine;thionyl dichloride?

The IUPAC name of 4-chloro-3-nitrobenzoic acid;deuterium monohydride;ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl prop-2-enoate;ethyl 4-pyridin-2-ylbutanoate;4-(methylamino)-3-nitrobenzoic acid;pyridin-2-amine;thionyl dichloride (CID 157499681) is 4-chloro-3-nitrobenzoic acid;deuterium monohydride;ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl prop-2-enoate;ethyl 4-pyridin-2-ylbutanoate;4-(methylamino)-3-nitrobenzoic acid;pyridin-2-amine;thionyl dichloride.

What is the SMILES notation for 4-chloro-3-nitrobenzoic acid;deuterium monohydride;ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl prop-2-enoate;ethyl 4-pyridin-2-ylbutanoate;4-(methylamino)-3-nitrobenzoic acid;pyridin-2-amine;thionyl dichloride?

The canonical SMILES for 4-chloro-3-nitrobenzoic acid;deuterium monohydride;ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl prop-2-enoate;ethyl 4-pyridin-2-ylbutanoate;4-(methylamino)-3-nitrobenzoic acid;pyridin-2-amine;thionyl dichloride is C=CC(=O)OCC.CCOC(=O)CCCc1ccccn1.CCOC(=O)CCN(C(=O)c1ccc(NC)c(N)c1)c1ccccn1.CCOC(=O)CCN(C(=O)c1ccc(NC)c([N+](=O)[O-])c1)c1ccccn1.CNc1ccc(C(=O)O)cc1[N+](=O)[O-].Nc1ccccn1.O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1.O=S(Cl)Cl.[H][2H].

What is the InChIKey of 4-chloro-3-nitrobenzoic acid;deuterium monohydride;ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl prop-2-enoate;ethyl 4-pyridin-2-ylbutanoate;4-(methylamino)-3-nitrobenzoic acid;pyridin-2-amine;thionyl dichloride?

The InChIKey is BYGKJXNDJHHNPM-CIZYBWJASA-N. The full InChI is InChI=1S/C18H20N4O5.C18H22N4O3.C11H15NO2.C8H8N2O4.C7H4ClNO4.C5H6N2.C5H8O2.Cl2OS.H2/c1-3-27-17(23)9-11-21(16-6-4-5-10-20-16)18(24)13-7-8-14(19-2)15(12-13)22(25)26;1-3-25-17(23)9-11-22(16-6-4-5-10-21-16)18(24)13-7-8-15(20-2)14(19)12-13;1-2-14-11(13)8-5-7-10-6-3-4-9-12-10;1-9-6-3-2-5(8(11)12)4-7(6)10(13)14;8-5-2-1-4(7(10)11)3-6(5)9(12)13;6-5-3-1-2-4-7-5;1-3-5(6)7-4-2;1-4(2)3;/h4-8,10,12,19H,3,9,11H2,1-2H3;4-8,10,12,20H,3,9,11,19H2,1-2H3;3-4,6,9H,2,5,7-8H2,1H3;2-4,9H,1H3,(H,11,12);1-3H,(H,10,11);1-4H,(H2,6,7);3H,1,4H2,2H3;;1H/i;;;;;;;;1+1.

What are the key properties of 4-chloro-3-nitrobenzoic acid;deuterium monohydride;ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl prop-2-enoate;ethyl 4-pyridin-2-ylbutanoate;4-(methylamino)-3-nitrobenzoic acid;pyridin-2-amine;thionyl dichloride?

4-chloro-3-nitrobenzoic acid;deuterium monohydride;ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl prop-2-enoate;ethyl 4-pyridin-2-ylbutanoate;4-(methylamino)-3-nitrobenzoic acid;pyridin-2-amine;thionyl dichloride has a molecular weight of 1621.98 g/mol, XLogP of 12.87, 27 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-nitrobenzoic acid;deuterium monohydride;ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl prop-2-enoate;ethyl 4-pyridin-2-ylbutanoate;4-(methylamino)-3-nitrobenzoic acid;pyridin-2-amine;thionyl dichloride is sourced from PubChem (CID 157499681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).