2,6-dichloro-3-nitropyridine;[(2S)-1-methoxy-1,4-dioxopentan-2-yl]azanium;methyl (2S)-2-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-oxopentanoate;chloride

C22H26Cl4N6O10 — CID 159176758

IUPAC2,6-dichloro-3-nitropyridine;[(2S)-1-methoxy-1,4-dioxopentan-2-yl]azanium;methyl (2S)-2-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-oxopentanoate;chloride
SMILESCOC(=O)[C@@H]([NH3+])CC(C)=O.COC(=O)[C@H](CC(C)=O)Nc1nc(Cl)ccc1[N+](=O)[O-].O=[N+]([O-])c1ccc(Cl)nc1Cl.[Cl-]
InChIInChI=1S/C11H12ClN3O5.C6H11NO3.C5H2Cl2N2O2.ClH/c1-6(16)5-7(11(17)20-2)13-10-8(15(18)19)3-4-9(12)14-10;1-4(8)3-5(7)6(9)10-2;6-4-2-1-3(9(10)11)5(7)8-4;/h3-4,7H,5H2,1-2H3,(H,13,14);5H,3,7H2,1-2H3;1-2H;1H/t7-;5-;;/m00../s1
InChIKeyOQBNJDCREQOKRN-RQIYVZJDSA-N
MW676.29 g/mol
LogP-0.37
Rot. Bonds10

About 2,6-dichloro-3-nitropyridine;[(2S)-1-methoxy-1,4-dioxopentan-2-yl]azanium;methyl (2S)-2-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-oxopentanoate;chloride

2,6-dichloro-3-nitropyridine;[(2S)-1-methoxy-1,4-dioxopentan-2-yl]azanium;methyl (2S)-2-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-oxopentanoate;chloride (PubChem CID 159176758) has the molecular formula C22H26Cl4N6O10 and a molecular weight of 676.29 g/mol. Its IUPAC name is 2,6-dichloro-3-nitropyridine;[(2S)-1-methoxy-1,4-dioxopentan-2-yl]azanium;methyl (2S)-2-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-oxopentanoate;chloride.

Molecular Properties

Compound Name2,6-dichloro-3-nitropyridine;[(2S)-1-methoxy-1,4-dioxopentan-2-yl]azanium;methyl (2S)-2-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-oxopentanoate;chloride
PubChem CID159176758
Molecular FormulaC22H26Cl4N6O10
Molecular Weight676.29 g/mol
Exact Mass674.05
IUPAC Name2,6-dichloro-3-nitropyridine;[(2S)-1-methoxy-1,4-dioxopentan-2-yl]azanium;methyl (2S)-2-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-oxopentanoate;chloride
SMILESCOC(=O)[C@@H]([NH3+])CC(C)=O.COC(=O)[C@H](CC(C)=O)Nc1nc(Cl)ccc1[N+](=O)[O-].O=[N+]([O-])c1ccc(Cl)nc1Cl.[Cl-]
InChIInChI=1S/C11H12ClN3O5.C6H11NO3.C5H2Cl2N2O2.ClH/c1-6(16)5-7(11(17)20-2)13-10-8(15(18)19)3-4-9(12)14-10;1-4(8)3-5(7)6(9)10-2;6-4-2-1-3(9(10)11)5(7)8-4;/h3-4,7H,5H2,1-2H3,(H,13,14);5H,3,7H2,1-2H3;1-2H;1H/t7-;5-;;/m00../s1
InChIKeyOQBNJDCREQOKRN-RQIYVZJDSA-N
XLogP-0.37
TPSA238.47 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.29
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,6-dichloro-3-nitropyridine;[(2S)-1-methoxy-1,4-dioxopentan-2-yl]azanium;methyl (2S)-2-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-oxopentanoate;chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(6-chloro-3-nitro-2-pyridinyl)amino]butanoate
CID 114284015
6-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine
CID 104829509
2-[(6-chloro-3-nitro-2-pyridinyl)amino]propan-1-ol
CID 43500336
3-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-methoxybutan-1-ol
CID 106162464
dimethyl 2-[(6-chloro-4-methyl-3-nitro-2-pyridinyl)amino]butanedioate
CID 118107020
methyl 2-[(6-amino-3-nitro-2-pyridinyl)amino]propanoate
CID 70979729
ethyl 2-[(6-chloro-3-nitro-2-pyridinyl)amino]acetate
CID 15617221
N-(6-chloro-3-nitro-2-pyridinyl)-3-methoxypropanamide
CID 104820229
3-[(6-chloro-3-nitro-2-pyridinyl)amino]-2-hydroxypropanamide
CID 106178690
2-[(6-methoxy-3-nitro-2-pyridinyl)amino]butanoic acid
CID 113286704
N-(6-chloro-3-nitro-2-pyridinyl)ethanesulfonamide
CID 104821414
6-chloro-N-(2,2-dimethylpropyl)-3-nitropyridin-2-amine
CID 61167871

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-3-nitropyridine;[(2S)-1-methoxy-1,4-dioxopentan-2-yl]azanium;methyl (2S)-2-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-oxopentanoate;chloride?
The IUPAC name of 2,6-dichloro-3-nitropyridine;[(2S)-1-methoxy-1,4-dioxopentan-2-yl]azanium;methyl (2S)-2-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-oxopentanoate;chloride (CID 159176758) is 2,6-dichloro-3-nitropyridine;[(2S)-1-methoxy-1,4-dioxopentan-2-yl]azanium;methyl (2S)-2-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-oxopentanoate;chloride.
What is the SMILES notation for 2,6-dichloro-3-nitropyridine;[(2S)-1-methoxy-1,4-dioxopentan-2-yl]azanium;methyl (2S)-2-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-oxopentanoate;chloride?
The canonical SMILES for 2,6-dichloro-3-nitropyridine;[(2S)-1-methoxy-1,4-dioxopentan-2-yl]azanium;methyl (2S)-2-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-oxopentanoate;chloride is COC(=O)[C@@H]([NH3+])CC(C)=O.COC(=O)[C@H](CC(C)=O)Nc1nc(Cl)ccc1[N+](=O)[O-].O=[N+]([O-])c1ccc(Cl)nc1Cl.[Cl-].
What is the InChIKey of 2,6-dichloro-3-nitropyridine;[(2S)-1-methoxy-1,4-dioxopentan-2-yl]azanium;methyl (2S)-2-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-oxopentanoate;chloride?
The InChIKey is OQBNJDCREQOKRN-RQIYVZJDSA-N. The full InChI is InChI=1S/C11H12ClN3O5.C6H11NO3.C5H2Cl2N2O2.ClH/c1-6(16)5-7(11(17)20-2)13-10-8(15(18)19)3-4-9(12)14-10;1-4(8)3-5(7)6(9)10-2;6-4-2-1-3(9(10)11)5(7)8-4;/h3-4,7H,5H2,1-2H3,(H,13,14);5H,3,7H2,1-2H3;1-2H;1H/t7-;5-;;/m00../s1.
What are the key properties of 2,6-dichloro-3-nitropyridine;[(2S)-1-methoxy-1,4-dioxopentan-2-yl]azanium;methyl (2S)-2-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-oxopentanoate;chloride?
2,6-dichloro-3-nitropyridine;[(2S)-1-methoxy-1,4-dioxopentan-2-yl]azanium;methyl (2S)-2-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-oxopentanoate;chloride has a molecular weight of 676.29 g/mol, XLogP of -0.37, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-3-nitropyridine;[(2S)-1-methoxy-1,4-dioxopentan-2-yl]azanium;methyl (2S)-2-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-oxopentanoate;chloride is sourced from PubChem (CID 159176758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).