methyl 6-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]pyridine-3-carboxylate

C10H8BrN5O4 — CID 103098311

IUPACmethyl 6-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Cn2nc([N+](=O)[O-])nc2Br)nc1
InChIInChI=1S/C10H8BrN5O4/c1-20-8(17)6-2-3-7(12-4-6)5-15-9(11)13-10(14-15)16(18)19/h2-4H,5H2,1H3
InChIKeyQJIZYCKGWJLXQR-UHFFFAOYSA-N
MW342.11 g/mol
LogP1.18
Rot. Bonds4

About methyl 6-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]pyridine-3-carboxylate

methyl 6-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]pyridine-3-carboxylate (PubChem CID 103098311) has the molecular formula C10H8BrN5O4 and a molecular weight of 342.11 g/mol. Its IUPAC name is methyl 6-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]pyridine-3-carboxylate
PubChem CID103098311
Molecular FormulaC10H8BrN5O4
Molecular Weight342.11 g/mol
Exact Mass340.98
IUPAC Namemethyl 6-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Cn2nc([N+](=O)[O-])nc2Br)nc1
InChIInChI=1S/C10H8BrN5O4/c1-20-8(17)6-2-3-7(12-4-6)5-15-9(11)13-10(14-15)16(18)19/h2-4H,5H2,1H3
InChIKeyQJIZYCKGWJLXQR-UHFFFAOYSA-N
XLogP1.18
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.11
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]pyridine-3-carboxylate (CID 103098311) is methyl 6-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]pyridine-3-carboxylate is COC(=O)c1ccc(Cn2nc([N+](=O)[O-])nc2Br)nc1.
What is the InChIKey of methyl 6-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]pyridine-3-carboxylate?
The InChIKey is QJIZYCKGWJLXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN5O4/c1-20-8(17)6-2-3-7(12-4-6)5-15-9(11)13-10(14-15)16(18)19/h2-4H,5H2,1H3.
What are the key properties of methyl 6-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]pyridine-3-carboxylate?
methyl 6-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]pyridine-3-carboxylate has a molecular weight of 342.11 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 103098311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).