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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).