methyl 6-bromo-5-[(Z)-2-bromoethenyl]pyridine-2-carboxylate

C9H7Br2NO2 — CID 135084161

IUPACmethyl 6-bromo-5-[(Z)-2-bromoethenyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(/C=C\Br)c(Br)n1
InChIInChI=1S/C9H7Br2NO2/c1-14-9(13)7-3-2-6(4-5-10)8(11)12-7/h2-5H,1H3/b5-4-
InChIKeyMWQRAEPNCDNREQ-PLNGDYQASA-N
MW320.97 g/mol
LogP3.00
Rot. Bonds2

About methyl 6-bromo-5-[(Z)-2-bromoethenyl]pyridine-2-carboxylate

methyl 6-bromo-5-[(Z)-2-bromoethenyl]pyridine-2-carboxylate (PubChem CID 135084161) has the molecular formula C9H7Br2NO2 and a molecular weight of 320.97 g/mol. Its IUPAC name is methyl 6-bromo-5-[(Z)-2-bromoethenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-5-[(Z)-2-bromoethenyl]pyridine-2-carboxylate
PubChem CID135084161
Molecular FormulaC9H7Br2NO2
Molecular Weight320.97 g/mol
Exact Mass318.88
IUPAC Namemethyl 6-bromo-5-[(Z)-2-bromoethenyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(/C=C\Br)c(Br)n1
InChIInChI=1S/C9H7Br2NO2/c1-14-9(13)7-3-2-6(4-5-10)8(11)12-7/h2-5H,1H3/b5-4-
InChIKeyMWQRAEPNCDNREQ-PLNGDYQASA-N
XLogP3.00
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.97
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-5-[(Z)-2-bromoethenyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-bromo-5-[(Z)-2-bromoethenyl]pyridine-2-carboxylate (CID 135084161) is methyl 6-bromo-5-[(Z)-2-bromoethenyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-5-[(Z)-2-bromoethenyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-bromo-5-[(Z)-2-bromoethenyl]pyridine-2-carboxylate is COC(=O)c1ccc(/C=C\Br)c(Br)n1.
What is the InChIKey of methyl 6-bromo-5-[(Z)-2-bromoethenyl]pyridine-2-carboxylate?
The InChIKey is MWQRAEPNCDNREQ-PLNGDYQASA-N. The full InChI is InChI=1S/C9H7Br2NO2/c1-14-9(13)7-3-2-6(4-5-10)8(11)12-7/h2-5H,1H3/b5-4-.
What are the key properties of methyl 6-bromo-5-[(Z)-2-bromoethenyl]pyridine-2-carboxylate?
methyl 6-bromo-5-[(Z)-2-bromoethenyl]pyridine-2-carboxylate has a molecular weight of 320.97 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-5-[(Z)-2-bromoethenyl]pyridine-2-carboxylate is sourced from PubChem (CID 135084161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).