heptyl 6-bromopyridine-3-carboxylate

C13H18BrNO2 — CID 66462584

IUPACheptyl 6-bromopyridine-3-carboxylate
SMILESCCCCCCCOC(=O)c1ccc(Br)nc1
InChIInChI=1S/C13H18BrNO2/c1-2-3-4-5-6-9-17-13(16)11-7-8-12(14)15-10-11/h7-8,10H,2-6,9H2,1H3
InChIKeyQIBZBAYVJYQHCD-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.97
Rot. Bonds7

About heptyl 6-bromopyridine-3-carboxylate

heptyl 6-bromopyridine-3-carboxylate (PubChem CID 66462584) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is heptyl 6-bromopyridine-3-carboxylate.

Molecular Properties

Compound Nameheptyl 6-bromopyridine-3-carboxylate
PubChem CID66462584
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Nameheptyl 6-bromopyridine-3-carboxylate
SMILESCCCCCCCOC(=O)c1ccc(Br)nc1
InChIInChI=1S/C13H18BrNO2/c1-2-3-4-5-6-9-17-13(16)11-7-8-12(14)15-10-11/h7-8,10H,2-6,9H2,1H3
InChIKeyQIBZBAYVJYQHCD-UHFFFAOYSA-N
XLogP3.97
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze heptyl 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-butoxyethyl 6-bromopyridine-3-carboxylate
CID 66462585
heptyl 6-methylpyridine-3-carboxylate
CID 122397827
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
octadecyl 4-bromobenzoate
CID 543643
dibutyl pyridine-2,5-dicarboxylate
CID 4266603
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
dodecyl 4-(4-bromophenyl)benzoate
CID 121325063
didecyl 1-methylpyridin-1-ium-3,5-dicarboxylate
CID 13473433
heptyl pyridine-3-carboxylate
CID 531638
7-bromoheptyl 4-decoxybenzoate
CID 176548793
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354

Frequently Asked Questions

What is the IUPAC name of heptyl 6-bromopyridine-3-carboxylate?
The IUPAC name of heptyl 6-bromopyridine-3-carboxylate (CID 66462584) is heptyl 6-bromopyridine-3-carboxylate.
What is the SMILES notation for heptyl 6-bromopyridine-3-carboxylate?
The canonical SMILES for heptyl 6-bromopyridine-3-carboxylate is CCCCCCCOC(=O)c1ccc(Br)nc1.
What is the InChIKey of heptyl 6-bromopyridine-3-carboxylate?
The InChIKey is QIBZBAYVJYQHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-2-3-4-5-6-9-17-13(16)11-7-8-12(14)15-10-11/h7-8,10H,2-6,9H2,1H3.
What are the key properties of heptyl 6-bromopyridine-3-carboxylate?
heptyl 6-bromopyridine-3-carboxylate has a molecular weight of 300.20 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 6-bromopyridine-3-carboxylate is sourced from PubChem (CID 66462584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).