cycloheptylmethyl 2-bromopyridine-4-carboxylate

C14H18BrNO2 — CID 114249026

IUPACcycloheptylmethyl 2-bromopyridine-4-carboxylate
SMILESO=C(OCC1CCCCCC1)c1ccnc(Br)c1
InChIInChI=1S/C14H18BrNO2/c15-13-9-12(7-8-16-13)14(17)18-10-11-5-3-1-2-4-6-11/h7-9,11H,1-6,10H2
InChIKeyQKKILTXRCVNDRO-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.97
Rot. Bonds3

About cycloheptylmethyl 2-bromopyridine-4-carboxylate

cycloheptylmethyl 2-bromopyridine-4-carboxylate (PubChem CID 114249026) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is cycloheptylmethyl 2-bromopyridine-4-carboxylate.

Molecular Properties

Compound Namecycloheptylmethyl 2-bromopyridine-4-carboxylate
PubChem CID114249026
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Namecycloheptylmethyl 2-bromopyridine-4-carboxylate
SMILESO=C(OCC1CCCCCC1)c1ccnc(Br)c1
InChIInChI=1S/C14H18BrNO2/c15-13-9-12(7-8-16-13)14(17)18-10-11-5-3-1-2-4-6-11/h7-9,11H,1-6,10H2
InChIKeyQKKILTXRCVNDRO-UHFFFAOYSA-N
XLogP3.97
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyclohexylmethyl 2-(aminomethyl)pyridine-4-carboxylate
CID 113277656
(3-methylcyclohexyl)methyl 2-fluoropyridine-4-carboxylate
CID 113347537
cyclohexylmethyl 4-chloropyridine-2-carboxylate
CID 55032091
cyclohexylmethyl 2,6-dichloropyridine-4-carboxylate
CID 60716775
cyclohexylmethyl 3-amino-4-fluorobenzoate
CID 61322434
cyclohexylmethyl 4-acetyloxy-3-methoxybenzoate
CID 75430384
cyclohexylmethyl 1H-pyrrolo[3,2-b]pyridine-7-carboxylate
CID 154465972
cyclohexylmethyl 4-amino-3,5-dichlorobenzoate
CID 82831029
2-bromo-N-(2-cyclohexyloxyethyl)pyridine-4-carboxamide
CID 113255607
cyclopentylmethyl 2,3-dihydro-1H-indole-6-carboxylate
CID 113382406
cyclohexylmethyl 4-(2-aminoethyl)benzoate
CID 55068002
cyclohexylmethyl 2-fluoropyridine-3-carboxylate
CID 107271838

Frequently Asked Questions

What is the IUPAC name of cycloheptylmethyl 2-bromopyridine-4-carboxylate?
The IUPAC name of cycloheptylmethyl 2-bromopyridine-4-carboxylate (CID 114249026) is cycloheptylmethyl 2-bromopyridine-4-carboxylate.
What is the SMILES notation for cycloheptylmethyl 2-bromopyridine-4-carboxylate?
The canonical SMILES for cycloheptylmethyl 2-bromopyridine-4-carboxylate is O=C(OCC1CCCCCC1)c1ccnc(Br)c1.
What is the InChIKey of cycloheptylmethyl 2-bromopyridine-4-carboxylate?
The InChIKey is QKKILTXRCVNDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c15-13-9-12(7-8-16-13)14(17)18-10-11-5-3-1-2-4-6-11/h7-9,11H,1-6,10H2.
What are the key properties of cycloheptylmethyl 2-bromopyridine-4-carboxylate?
cycloheptylmethyl 2-bromopyridine-4-carboxylate has a molecular weight of 312.21 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptylmethyl 2-bromopyridine-4-carboxylate is sourced from PubChem (CID 114249026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).