ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;4-(methylamino)-3-nitrobenzoic acid;4-(methylamino)-3-nitrobenzoyl chloride;thionyl dichloride;hydrochloride

C44H50Cl4N10O15S — CID 159358243

IUPACethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;4-(methylamino)-3-nitrobenzoic acid;4-(methylamino)-3-nitrobenzoyl chloride;thionyl dichloride;hydrochloride
SMILESCCOC(=O)CCN(C(=O)c1ccc(NC)c([N+](=O)[O-])c1)c1ccccn1.CCOC(=O)CCNc1ccccn1.CNc1ccc(C(=O)Cl)cc1[N+](=O)[O-].CNc1ccc(C(=O)O)cc1[N+](=O)[O-].Cl.O=S(Cl)Cl
InChIInChI=1S/C18H20N4O5.C10H14N2O2.C8H7ClN2O3.C8H8N2O4.Cl2OS.ClH/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;1-2-14-10(13)6-8-12-9-5-3-4-7-11-9;1-10-6-3-2-5(8(9)12)4-7(6)11(13)14;1-9-6-3-2-5(8(11)12)4-7(6)10(13)14;1-4(2)3;/h4-8,10,12,19H,3,9,11H2,1-2H3;3-5,7H,2,6,8H2,1H3,(H,11,12);2-4,10H,1H3;2-4,9H,1H3,(H,11,12);;1H
InChIKeyGXMJGHQBDGTRHT-UHFFFAOYSA-N
MW1132.82 g/mol
LogP8.89
Rot. Bonds19

About ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;4-(methylamino)-3-nitrobenzoic acid;4-(methylamino)-3-nitrobenzoyl chloride;thionyl dichloride;hydrochloride

ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;4-(methylamino)-3-nitrobenzoic acid;4-(methylamino)-3-nitrobenzoyl chloride;thionyl dichloride;hydrochloride (PubChem CID 159358243) has the molecular formula C44H50Cl4N10O15S and a molecular weight of 1132.82 g/mol. Its IUPAC name is ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;4-(methylamino)-3-nitrobenzoic acid;4-(methylamino)-3-nitrobenzoyl chloride;thionyl dichloride;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;4-(methylamino)-3-nitrobenzoic acid;4-(methylamino)-3-nitrobenzoyl chloride;thionyl dichloride;hydrochloride
PubChem CID159358243
Molecular FormulaC44H50Cl4N10O15S
Molecular Weight1132.82 g/mol
Exact Mass1130.19
IUPAC Nameethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;4-(methylamino)-3-nitrobenzoic acid;4-(methylamino)-3-nitrobenzoyl chloride;thionyl dichloride;hydrochloride
SMILESCCOC(=O)CCN(C(=O)c1ccc(NC)c([N+](=O)[O-])c1)c1ccccn1.CCOC(=O)CCNc1ccccn1.CNc1ccc(C(=O)Cl)cc1[N+](=O)[O-].CNc1ccc(C(=O)O)cc1[N+](=O)[O-].Cl.O=S(Cl)Cl
InChIInChI=1S/C18H20N4O5.C10H14N2O2.C8H7ClN2O3.C8H8N2O4.Cl2OS.ClH/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;1-2-14-10(13)6-8-12-9-5-3-4-7-11-9;1-10-6-3-2-5(8(9)12)4-7(6)11(13)14;1-9-6-3-2-5(8(11)12)4-7(6)10(13)14;1-4(2)3;/h4-8,10,12,19H,3,9,11H2,1-2H3;3-5,7H,2,6,8H2,1H3,(H,11,12);2-4,10H,1H3;2-4,9H,1H3,(H,11,12);;1H
InChIKeyGXMJGHQBDGTRHT-UHFFFAOYSA-N
XLogP8.89
TPSA347.67 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001132.82
LogP ≤ 58.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;4-(methylamino)-3-nitrobenzoic acid;4-(methylamino)-3-nitrobenzoyl chloride;thionyl dichloride;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;4-(methylamino)-3-nitrobenzoic acid;4-(methylamino)-3-nitrobenzoyl chloride;thionyl dichloride;hydrochloride?
The IUPAC name of ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;4-(methylamino)-3-nitrobenzoic acid;4-(methylamino)-3-nitrobenzoyl chloride;thionyl dichloride;hydrochloride (CID 159358243) is ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;4-(methylamino)-3-nitrobenzoic acid;4-(methylamino)-3-nitrobenzoyl chloride;thionyl dichloride;hydrochloride.
What is the SMILES notation for ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;4-(methylamino)-3-nitrobenzoic acid;4-(methylamino)-3-nitrobenzoyl chloride;thionyl dichloride;hydrochloride?
The canonical SMILES for ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;4-(methylamino)-3-nitrobenzoic acid;4-(methylamino)-3-nitrobenzoyl chloride;thionyl dichloride;hydrochloride is CCOC(=O)CCN(C(=O)c1ccc(NC)c([N+](=O)[O-])c1)c1ccccn1.CCOC(=O)CCNc1ccccn1.CNc1ccc(C(=O)Cl)cc1[N+](=O)[O-].CNc1ccc(C(=O)O)cc1[N+](=O)[O-].Cl.O=S(Cl)Cl.
What is the InChIKey of ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;4-(methylamino)-3-nitrobenzoic acid;4-(methylamino)-3-nitrobenzoyl chloride;thionyl dichloride;hydrochloride?
The InChIKey is GXMJGHQBDGTRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5.C10H14N2O2.C8H7ClN2O3.C8H8N2O4.Cl2OS.ClH/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;1-2-14-10(13)6-8-12-9-5-3-4-7-11-9;1-10-6-3-2-5(8(9)12)4-7(6)11(13)14;1-9-6-3-2-5(8(11)12)4-7(6)10(13)14;1-4(2)3;/h4-8,10,12,19H,3,9,11H2,1-2H3;3-5,7H,2,6,8H2,1H3,(H,11,12);2-4,10H,1H3;2-4,9H,1H3,(H,11,12);;1H.
What are the key properties of ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;4-(methylamino)-3-nitrobenzoic acid;4-(methylamino)-3-nitrobenzoyl chloride;thionyl dichloride;hydrochloride?
ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;4-(methylamino)-3-nitrobenzoic acid;4-(methylamino)-3-nitrobenzoyl chloride;thionyl dichloride;hydrochloride has a molecular weight of 1132.82 g/mol, XLogP of 8.89, 19 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;4-(methylamino)-3-nitrobenzoic acid;4-(methylamino)-3-nitrobenzoyl chloride;thionyl dichloride;hydrochloride is sourced from PubChem (CID 159358243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).