2-methylpentyl 6-bromopyridine-3-carboxylate

C12H16BrNO2 — CID 103285936

IUPAC2-methylpentyl 6-bromopyridine-3-carboxylate
SMILESCCCC(C)COC(=O)c1ccc(Br)nc1
InChIInChI=1S/C12H16BrNO2/c1-3-4-9(2)8-16-12(15)10-5-6-11(13)14-7-10/h5-7,9H,3-4,8H2,1-2H3
InChIKeyQGTGDLCBXZGSAD-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.44
Rot. Bonds5

About 2-methylpentyl 6-bromopyridine-3-carboxylate

2-methylpentyl 6-bromopyridine-3-carboxylate (PubChem CID 103285936) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 2-methylpentyl 6-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name2-methylpentyl 6-bromopyridine-3-carboxylate
PubChem CID103285936
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name2-methylpentyl 6-bromopyridine-3-carboxylate
SMILESCCCC(C)COC(=O)c1ccc(Br)nc1
InChIInChI=1S/C12H16BrNO2/c1-3-4-9(2)8-16-12(15)10-5-6-11(13)14-7-10/h5-7,9H,3-4,8H2,1-2H3
InChIKeyQGTGDLCBXZGSAD-UHFFFAOYSA-N
XLogP3.44
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methylpentyl 6-bromopyridine-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

2-methylpentyl 6-aminopyridine-3-carboxylate
CID 103284118
2-methylpropyl 6-bromopyridine-3-carboxylate
CID 66465142
4-(2-methylpentoxycarbonyl)benzoic acid
CID 174193662
heptyl 6-bromopyridine-3-carboxylate
CID 66462584
2-methylpentyl 3-amino-4-methylbenzoate
CID 62265210
2-methylpentyl 3-amino-4-ethoxybenzoate
CID 55055867
2-butoxyethyl 6-bromopyridine-3-carboxylate
CID 66462585
2-methylpentyl 4-butylbenzoate
CID 91723771
2-methylpentyl 3-amino-4-methoxybenzoate
CID 62265567
6-bromo-N-ethyl-N-propan-2-ylpyridine-3-carboxamide
CID 66463467
2-methylpentyl 2-amino-5-bromopyridine-4-carboxylate
CID 114195815
2-methylpentyl pyridine-2-carboxylate
CID 150671770

Frequently Asked Questions

What is the IUPAC name of 2-methylpentyl 6-bromopyridine-3-carboxylate?
The IUPAC name of 2-methylpentyl 6-bromopyridine-3-carboxylate (CID 103285936) is 2-methylpentyl 6-bromopyridine-3-carboxylate.
What is the SMILES notation for 2-methylpentyl 6-bromopyridine-3-carboxylate?
The canonical SMILES for 2-methylpentyl 6-bromopyridine-3-carboxylate is CCCC(C)COC(=O)c1ccc(Br)nc1.
What is the InChIKey of 2-methylpentyl 6-bromopyridine-3-carboxylate?
The InChIKey is QGTGDLCBXZGSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-3-4-9(2)8-16-12(15)10-5-6-11(13)14-7-10/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of 2-methylpentyl 6-bromopyridine-3-carboxylate?
2-methylpentyl 6-bromopyridine-3-carboxylate has a molecular weight of 286.17 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentyl 6-bromopyridine-3-carboxylate is sourced from PubChem (CID 103285936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).