benzene-1,2-diamine;7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoic acid;ethyl 6-amino-7-(3-bromoanilino)-7-oxoheptanoate;ethyl 7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoate;ethyl pyridine-3-carboxylate;bis(pyridine-3-carbonyl chloride);pyridine-3-carboxylic acid

C87H95Br3Cl2N14O17 — CID 162211852

IUPACbenzene-1,2-diamine;7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoic acid;ethyl 6-amino-7-(3-bromoanilino)-7-oxoheptanoate;ethyl 7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoate;ethyl pyridine-3-carboxylate;bis(pyridine-3-carbonyl chloride);pyridine-3-carboxylic acid
SMILESCCOC(=O)CCCCC(N)C(=O)Nc1cccc(Br)c1.CCOC(=O)CCCCC(NC(=O)c1cccnc1)C(=O)Nc1cccc(Br)c1.CCOC(=O)c1cccnc1.Nc1ccccc1N.O=C(Cl)c1cccnc1.O=C(Cl)c1cccnc1.O=C(O)CCCCC(NC(=O)c1cccnc1)C(=O)Nc1cccc(Br)c1.O=C(O)c1cccnc1
InChIInChI=1S/C21H24BrN3O4.C19H20BrN3O4.C15H21BrN2O3.C8H9NO2.2C6H4ClNO.C6H8N2.C6H5NO2/c1-2-29-19(26)11-4-3-10-18(25-20(27)15-7-6-12-23-14-15)21(28)24-17-9-5-8-16(22)13-17;20-14-6-3-7-15(11-14)22-19(27)16(8-1-2-9-17(24)25)23-18(26)13-5-4-10-21-12-13;1-2-21-14(19)9-4-3-8-13(17)15(20)18-12-7-5-6-11(16)10-12;1-2-11-8(10)7-4-3-5-9-6-7;2*7-6(9)5-2-1-3-8-4-5;7-5-3-1-2-4-6(5)8;8-6(9)5-2-1-3-7-4-5/h5-9,12-14,18H,2-4,10-11H2,1H3,(H,24,28)(H,25,27);3-7,10-12,16H,1-2,8-9H2,(H,22,27)(H,23,26)(H,24,25);5-7,10,13H,2-4,8-9,17H2,1H3,(H,18,20);3-6H,2H2,1H3;2*1-4H;1-4H,7-8H2;1-4H,(H,8,9)
InChIKeyZSYGXZMZPFTVAD-UHFFFAOYSA-N
MW1919.42 g/mol
LogP15.58
Rot. Bonds32

About benzene-1,2-diamine;7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoic acid;ethyl 6-amino-7-(3-bromoanilino)-7-oxoheptanoate;ethyl 7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoate;ethyl pyridine-3-carboxylate;bis(pyridine-3-carbonyl chloride);pyridine-3-carboxylic acid

benzene-1,2-diamine;7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoic acid;ethyl 6-amino-7-(3-bromoanilino)-7-oxoheptanoate;ethyl 7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoate;ethyl pyridine-3-carboxylate;bis(pyridine-3-carbonyl chloride);pyridine-3-carboxylic acid (PubChem CID 162211852) has the molecular formula C87H95Br3Cl2N14O17 and a molecular weight of 1919.42 g/mol. Its IUPAC name is benzene-1,2-diamine;7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoic acid;ethyl 6-amino-7-(3-bromoanilino)-7-oxoheptanoate;ethyl 7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoate;ethyl pyridine-3-carboxylate;bis(pyridine-3-carbonyl chloride);pyridine-3-carboxylic acid.

Molecular Properties

Compound Namebenzene-1,2-diamine;7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoic acid;ethyl 6-amino-7-(3-bromoanilino)-7-oxoheptanoate;ethyl 7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoate;ethyl pyridine-3-carboxylate;bis(pyridine-3-carbonyl chloride);pyridine-3-carboxylic acid
PubChem CID162211852
Molecular FormulaC87H95Br3Cl2N14O17
Molecular Weight1919.42 g/mol
Exact Mass1914.39
IUPAC Namebenzene-1,2-diamine;7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoic acid;ethyl 6-amino-7-(3-bromoanilino)-7-oxoheptanoate;ethyl 7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoate;ethyl pyridine-3-carboxylate;bis(pyridine-3-carbonyl chloride);pyridine-3-carboxylic acid
SMILESCCOC(=O)CCCCC(N)C(=O)Nc1cccc(Br)c1.CCOC(=O)CCCCC(NC(=O)c1cccnc1)C(=O)Nc1cccc(Br)c1.CCOC(=O)c1cccnc1.Nc1ccccc1N.O=C(Cl)c1cccnc1.O=C(Cl)c1cccnc1.O=C(O)CCCCC(NC(=O)c1cccnc1)C(=O)Nc1cccc(Br)c1.O=C(O)c1cccnc1
InChIInChI=1S/C21H24BrN3O4.C19H20BrN3O4.C15H21BrN2O3.C8H9NO2.2C6H4ClNO.C6H8N2.C6H5NO2/c1-2-29-19(26)11-4-3-10-18(25-20(27)15-7-6-12-23-14-15)21(28)24-17-9-5-8-16(22)13-17;20-14-6-3-7-15(11-14)22-19(27)16(8-1-2-9-17(24)25)23-18(26)13-5-4-10-21-12-13;1-2-21-14(19)9-4-3-8-13(17)15(20)18-12-7-5-6-11(16)10-12;1-2-11-8(10)7-4-3-5-9-6-7;2*7-6(9)5-2-1-3-8-4-5;7-5-3-1-2-4-6(5)8;8-6(9)5-2-1-3-7-4-5/h5-9,12-14,18H,2-4,10-11H2,1H3,(H,24,28)(H,25,27);3-7,10-12,16H,1-2,8-9H2,(H,22,27)(H,23,26)(H,24,25);5-7,10,13H,2-4,8-9,17H2,1H3,(H,18,20);3-6H,2H2,1H3;2*1-4H;1-4H,7-8H2;1-4H,(H,8,9)
InChIKeyZSYGXZMZPFTVAD-UHFFFAOYSA-N
XLogP15.58
TPSA488.54 Ų
H-Bond Donors10
H-Bond Acceptors24
Rotatable Bonds32
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001919.42
LogP ≤ 515.58
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diamine;7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoic acid;ethyl 6-amino-7-(3-bromoanilino)-7-oxoheptanoate;ethyl 7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoate;ethyl pyridine-3-carboxylate;bis(pyridine-3-carbonyl chloride);pyridine-3-carboxylic acid?
The IUPAC name of benzene-1,2-diamine;7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoic acid;ethyl 6-amino-7-(3-bromoanilino)-7-oxoheptanoate;ethyl 7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoate;ethyl pyridine-3-carboxylate;bis(pyridine-3-carbonyl chloride);pyridine-3-carboxylic acid (CID 162211852) is benzene-1,2-diamine;7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoic acid;ethyl 6-amino-7-(3-bromoanilino)-7-oxoheptanoate;ethyl 7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoate;ethyl pyridine-3-carboxylate;bis(pyridine-3-carbonyl chloride);pyridine-3-carboxylic acid.
What is the SMILES notation for benzene-1,2-diamine;7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoic acid;ethyl 6-amino-7-(3-bromoanilino)-7-oxoheptanoate;ethyl 7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoate;ethyl pyridine-3-carboxylate;bis(pyridine-3-carbonyl chloride);pyridine-3-carboxylic acid?
The canonical SMILES for benzene-1,2-diamine;7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoic acid;ethyl 6-amino-7-(3-bromoanilino)-7-oxoheptanoate;ethyl 7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoate;ethyl pyridine-3-carboxylate;bis(pyridine-3-carbonyl chloride);pyridine-3-carboxylic acid is CCOC(=O)CCCCC(N)C(=O)Nc1cccc(Br)c1.CCOC(=O)CCCCC(NC(=O)c1cccnc1)C(=O)Nc1cccc(Br)c1.CCOC(=O)c1cccnc1.Nc1ccccc1N.O=C(Cl)c1cccnc1.O=C(Cl)c1cccnc1.O=C(O)CCCCC(NC(=O)c1cccnc1)C(=O)Nc1cccc(Br)c1.O=C(O)c1cccnc1.
What is the InChIKey of benzene-1,2-diamine;7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoic acid;ethyl 6-amino-7-(3-bromoanilino)-7-oxoheptanoate;ethyl 7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoate;ethyl pyridine-3-carboxylate;bis(pyridine-3-carbonyl chloride);pyridine-3-carboxylic acid?
The InChIKey is ZSYGXZMZPFTVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O4.C19H20BrN3O4.C15H21BrN2O3.C8H9NO2.2C6H4ClNO.C6H8N2.C6H5NO2/c1-2-29-19(26)11-4-3-10-18(25-20(27)15-7-6-12-23-14-15)21(28)24-17-9-5-8-16(22)13-17;20-14-6-3-7-15(11-14)22-19(27)16(8-1-2-9-17(24)25)23-18(26)13-5-4-10-21-12-13;1-2-21-14(19)9-4-3-8-13(17)15(20)18-12-7-5-6-11(16)10-12;1-2-11-8(10)7-4-3-5-9-6-7;2*7-6(9)5-2-1-3-8-4-5;7-5-3-1-2-4-6(5)8;8-6(9)5-2-1-3-7-4-5/h5-9,12-14,18H,2-4,10-11H2,1H3,(H,24,28)(H,25,27);3-7,10-12,16H,1-2,8-9H2,(H,22,27)(H,23,26)(H,24,25);5-7,10,13H,2-4,8-9,17H2,1H3,(H,18,20);3-6H,2H2,1H3;2*1-4H;1-4H,7-8H2;1-4H,(H,8,9).
What are the key properties of benzene-1,2-diamine;7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoic acid;ethyl 6-amino-7-(3-bromoanilino)-7-oxoheptanoate;ethyl 7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoate;ethyl pyridine-3-carboxylate;bis(pyridine-3-carbonyl chloride);pyridine-3-carboxylic acid?
benzene-1,2-diamine;7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoic acid;ethyl 6-amino-7-(3-bromoanilino)-7-oxoheptanoate;ethyl 7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoate;ethyl pyridine-3-carboxylate;bis(pyridine-3-carbonyl chloride);pyridine-3-carboxylic acid has a molecular weight of 1919.42 g/mol, XLogP of 15.58, 32 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diamine;7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoic acid;ethyl 6-amino-7-(3-bromoanilino)-7-oxoheptanoate;ethyl 7-(3-bromoanilino)-7-oxo-6-(pyridine-3-carbonylamino)heptanoate;ethyl pyridine-3-carboxylate;bis(pyridine-3-carbonyl chloride);pyridine-3-carboxylic acid is sourced from PubChem (CID 162211852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).