methyl 6-(bromomethyl)-4-(3-methylpent-1-ynyl)pyridine-2-carboxylate

C14H16BrNO2 — CID 129309464

IUPACmethyl 6-(bromomethyl)-4-(3-methylpent-1-ynyl)pyridine-2-carboxylate
SMILESCCC(C)C#Cc1cc(CBr)nc(C(=O)OC)c1
InChIInChI=1S/C14H16BrNO2/c1-4-10(2)5-6-11-7-12(9-15)16-13(8-11)14(17)18-3/h7-8,10H,4,9H2,1-3H3
InChIKeyQGCFLADJPBDRRA-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.16
Rot. Bonds3

About methyl 6-(bromomethyl)-4-(3-methylpent-1-ynyl)pyridine-2-carboxylate

methyl 6-(bromomethyl)-4-(3-methylpent-1-ynyl)pyridine-2-carboxylate (PubChem CID 129309464) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is methyl 6-(bromomethyl)-4-(3-methylpent-1-ynyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(bromomethyl)-4-(3-methylpent-1-ynyl)pyridine-2-carboxylate
PubChem CID129309464
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Namemethyl 6-(bromomethyl)-4-(3-methylpent-1-ynyl)pyridine-2-carboxylate
SMILESCCC(C)C#Cc1cc(CBr)nc(C(=O)OC)c1
InChIInChI=1S/C14H16BrNO2/c1-4-10(2)5-6-11-7-12(9-15)16-13(8-11)14(17)18-3/h7-8,10H,4,9H2,1-3H3
InChIKeyQGCFLADJPBDRRA-UHFFFAOYSA-N
XLogP3.16
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 6-(hydroxymethyl)-4-prop-1-ynylpyridine-2-carboxylate
CID 134350178
ethane;methyl 6-(hydroxymethyl)-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate
CID 144670022
methyl 2,6-bis(bromomethyl)pyridine-4-carboxylate
CID 23545489
methyl 6-(hydroxymethyl)-4-iodopyridine-2-carboxylate
CID 70862034
methyl 2-(bromomethyl)-6-(difluoromethyl)pyridine-4-carboxylate
CID 134670391
methyl 6-bromo-4-cyanopyridine-2-carboxylate
CID 131070771
methyl 6-[[4-[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-(4-methoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate
CID 89395015
methyl 6-(hydroxymethyl)-4-methylpyridine-2-carboxylate
CID 72942071
dimethyl 4-propylpyridine-2,6-dicarboxylate
CID 138532950
dimethyl 4-ethoxypyridine-2,6-dicarboxylate
CID 73212602
methyl 4-(4-methoxy-3-methylbut-1-ynyl)benzoate
CID 171072326
methyl 6-(hydroxymethyl)-4-[2-[4-(10-phenyldec-1-ynyl)phenyl]ethynyl]pyridine-2-carboxylate
CID 167428424

Frequently Asked Questions

What is the IUPAC name of methyl 6-(bromomethyl)-4-(3-methylpent-1-ynyl)pyridine-2-carboxylate?
The IUPAC name of methyl 6-(bromomethyl)-4-(3-methylpent-1-ynyl)pyridine-2-carboxylate (CID 129309464) is methyl 6-(bromomethyl)-4-(3-methylpent-1-ynyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(bromomethyl)-4-(3-methylpent-1-ynyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 6-(bromomethyl)-4-(3-methylpent-1-ynyl)pyridine-2-carboxylate is CCC(C)C#Cc1cc(CBr)nc(C(=O)OC)c1.
What is the InChIKey of methyl 6-(bromomethyl)-4-(3-methylpent-1-ynyl)pyridine-2-carboxylate?
The InChIKey is QGCFLADJPBDRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-4-10(2)5-6-11-7-12(9-15)16-13(8-11)14(17)18-3/h7-8,10H,4,9H2,1-3H3.
What are the key properties of methyl 6-(bromomethyl)-4-(3-methylpent-1-ynyl)pyridine-2-carboxylate?
methyl 6-(bromomethyl)-4-(3-methylpent-1-ynyl)pyridine-2-carboxylate has a molecular weight of 310.19 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(bromomethyl)-4-(3-methylpent-1-ynyl)pyridine-2-carboxylate is sourced from PubChem (CID 129309464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).