methyl 4-azido-5-(4-azido-6-chloro-5-methoxycarbonyl-3-pyridinyl)-2-chloropyridine-3-carboxylate

C14H8Cl2N8O4 — CID 177042774

IUPACmethyl 4-azido-5-(4-azido-6-chloro-5-methoxycarbonyl-3-pyridinyl)-2-chloropyridine-3-carboxylate
SMILESCOC(=O)c1c(Cl)ncc(-c2cnc(Cl)c(C(=O)OC)c2N=[N+]=[N-])c1N=[N+]=[N-]
InChIInChI=1S/C14H8Cl2N8O4/c1-27-13(25)7-9(21-23-17)5(3-19-11(7)15)6-4-20-12(16)8(14(26)28-2)10(6)22-24-18/h3-4H,1-2H3
InChIKeyAKENXBIDYMHGPD-UHFFFAOYSA-N
MW423.18 g/mol
LogP4.91
Rot. Bonds5

About methyl 4-azido-5-(4-azido-6-chloro-5-methoxycarbonyl-3-pyridinyl)-2-chloropyridine-3-carboxylate

methyl 4-azido-5-(4-azido-6-chloro-5-methoxycarbonyl-3-pyridinyl)-2-chloropyridine-3-carboxylate (PubChem CID 177042774) has the molecular formula C14H8Cl2N8O4 and a molecular weight of 423.18 g/mol. Its IUPAC name is methyl 4-azido-5-(4-azido-6-chloro-5-methoxycarbonyl-3-pyridinyl)-2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-azido-5-(4-azido-6-chloro-5-methoxycarbonyl-3-pyridinyl)-2-chloropyridine-3-carboxylate
PubChem CID177042774
Molecular FormulaC14H8Cl2N8O4
Molecular Weight423.18 g/mol
Exact Mass422.00
IUPAC Namemethyl 4-azido-5-(4-azido-6-chloro-5-methoxycarbonyl-3-pyridinyl)-2-chloropyridine-3-carboxylate
SMILESCOC(=O)c1c(Cl)ncc(-c2cnc(Cl)c(C(=O)OC)c2N=[N+]=[N-])c1N=[N+]=[N-]
InChIInChI=1S/C14H8Cl2N8O4/c1-27-13(25)7-9(21-23-17)5(3-19-11(7)15)6-4-20-12(16)8(14(26)28-2)10(6)22-24-18/h3-4H,1-2H3
InChIKeyAKENXBIDYMHGPD-UHFFFAOYSA-N
XLogP4.91
TPSA175.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.18
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-azido-5-(4-azido-6-chloro-5-methoxycarbonyl-3-pyridinyl)-2-chloropyridine-3-carboxylate?
The IUPAC name of methyl 4-azido-5-(4-azido-6-chloro-5-methoxycarbonyl-3-pyridinyl)-2-chloropyridine-3-carboxylate (CID 177042774) is methyl 4-azido-5-(4-azido-6-chloro-5-methoxycarbonyl-3-pyridinyl)-2-chloropyridine-3-carboxylate.
What is the SMILES notation for methyl 4-azido-5-(4-azido-6-chloro-5-methoxycarbonyl-3-pyridinyl)-2-chloropyridine-3-carboxylate?
The canonical SMILES for methyl 4-azido-5-(4-azido-6-chloro-5-methoxycarbonyl-3-pyridinyl)-2-chloropyridine-3-carboxylate is COC(=O)c1c(Cl)ncc(-c2cnc(Cl)c(C(=O)OC)c2N=[N+]=[N-])c1N=[N+]=[N-].
What is the InChIKey of methyl 4-azido-5-(4-azido-6-chloro-5-methoxycarbonyl-3-pyridinyl)-2-chloropyridine-3-carboxylate?
The InChIKey is AKENXBIDYMHGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2N8O4/c1-27-13(25)7-9(21-23-17)5(3-19-11(7)15)6-4-20-12(16)8(14(26)28-2)10(6)22-24-18/h3-4H,1-2H3.
What are the key properties of methyl 4-azido-5-(4-azido-6-chloro-5-methoxycarbonyl-3-pyridinyl)-2-chloropyridine-3-carboxylate?
methyl 4-azido-5-(4-azido-6-chloro-5-methoxycarbonyl-3-pyridinyl)-2-chloropyridine-3-carboxylate has a molecular weight of 423.18 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-azido-5-(4-azido-6-chloro-5-methoxycarbonyl-3-pyridinyl)-2-chloropyridine-3-carboxylate is sourced from PubChem (CID 177042774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).