methyl 2-bromo-4-(1-bromoethyl)pyridine-3-carboxylate

C9H9Br2NO2 — CID 139847738

IUPACmethyl 2-bromo-4-(1-bromoethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(C)Br)ccnc1Br
InChIInChI=1S/C9H9Br2NO2/c1-5(10)6-3-4-12-8(11)7(6)9(13)14-2/h3-5H,1-2H3
InChIKeyYAQBMQYZQWDNLI-UHFFFAOYSA-N
MW322.98 g/mol
LogP3.09
Rot. Bonds2

About methyl 2-bromo-4-(1-bromoethyl)pyridine-3-carboxylate

methyl 2-bromo-4-(1-bromoethyl)pyridine-3-carboxylate (PubChem CID 139847738) has the molecular formula C9H9Br2NO2 and a molecular weight of 322.98 g/mol. Its IUPAC name is methyl 2-bromo-4-(1-bromoethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-4-(1-bromoethyl)pyridine-3-carboxylate
PubChem CID139847738
Molecular FormulaC9H9Br2NO2
Molecular Weight322.98 g/mol
Exact Mass320.90
IUPAC Namemethyl 2-bromo-4-(1-bromoethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(C)Br)ccnc1Br
InChIInChI=1S/C9H9Br2NO2/c1-5(10)6-3-4-12-8(11)7(6)9(13)14-2/h3-5H,1-2H3
InChIKeyYAQBMQYZQWDNLI-UHFFFAOYSA-N
XLogP3.09
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.98
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-4-chloropyridine-3-carboxylate
CID 87513187
ethyl 2-bromo-4-propan-2-ylpyridine-3-carboxylate
CID 129451473
methyl 2-bromo-4-(trifluoromethyl)pyridine-3-carboxylate
CID 118704454
methyl 2-bromo-4-phenylpyridine-3-carboxylate
CID 54459552
methyl 2-chloro-4-propan-2-ylpyridine-3-carboxylate
CID 167472553
methyl 2-bromo-4-[2-(4-hydroxyphenyl)ethyl]pyridine-3-carboxylate
CID 23155322
methyl 4-bromo-2-(difluoromethyl)pyridine-3-carboxylate
CID 130095251
methyl 2,6-dibromo-4-(difluoromethyl)pyridine-3-carboxylate
CID 134676395
methyl 2-(chloromethyl)-4-(difluoromethyl)pyridine-3-carboxylate
CID 134683469
methyl 6-(aminomethyl)-2-bromo-4-(difluoromethyl)pyridine-3-carboxylate
CID 134673656
ethyl 2-bromo-4-methoxypyridine-3-carboxylate
CID 90167118
methyl 2-bromo-5-(difluoromethyl)-3-fluoropyridine-4-carboxylate
CID 130109765

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-(1-bromoethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-bromo-4-(1-bromoethyl)pyridine-3-carboxylate (CID 139847738) is methyl 2-bromo-4-(1-bromoethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-bromo-4-(1-bromoethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-bromo-4-(1-bromoethyl)pyridine-3-carboxylate is COC(=O)c1c(C(C)Br)ccnc1Br.
What is the InChIKey of methyl 2-bromo-4-(1-bromoethyl)pyridine-3-carboxylate?
The InChIKey is YAQBMQYZQWDNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br2NO2/c1-5(10)6-3-4-12-8(11)7(6)9(13)14-2/h3-5H,1-2H3.
What are the key properties of methyl 2-bromo-4-(1-bromoethyl)pyridine-3-carboxylate?
methyl 2-bromo-4-(1-bromoethyl)pyridine-3-carboxylate has a molecular weight of 322.98 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4-(1-bromoethyl)pyridine-3-carboxylate is sourced from PubChem (CID 139847738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).