benzyl 5-bromo-3,6-dihydro-2H-pyridine-1-carboxylate

C13H14BrNO2 — CID 138039619

IUPACbenzyl 5-bromo-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC=C(Br)C1
InChIInChI=1S/C13H14BrNO2/c14-12-7-4-8-15(9-12)13(16)17-10-11-5-2-1-3-6-11/h1-3,5-7H,4,8-10H2
InChIKeyMSCACLSOKNZUTH-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.31
Rot. Bonds2

About benzyl 5-bromo-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl 5-bromo-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 138039619) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is benzyl 5-bromo-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-bromo-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID138039619
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Namebenzyl 5-bromo-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC=C(Br)C1
InChIInChI=1S/C13H14BrNO2/c14-12-7-4-8-15(9-12)13(16)17-10-11-5-2-1-3-6-11/h1-3,5-7H,4,8-10H2
InChIKeyMSCACLSOKNZUTH-UHFFFAOYSA-N
XLogP3.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 54056276
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CID 15326864
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 143937845
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate
CID 101463739
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
dibenzyl 1,7-diaza-4,10-diazoniacyclododecane-1,7-dicarboxylate dichloride
CID 172851166
benzyl 4-(2-hydroxyphenyl)piperazine-1-carboxylate
CID 19034142
1-O-benzyl 4-O-methyl 3-oxopiperidine-1,4-dicarboxylate
CID 133055769

Frequently Asked Questions

What is the IUPAC name of benzyl 5-bromo-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 5-bromo-3,6-dihydro-2H-pyridine-1-carboxylate (CID 138039619) is benzyl 5-bromo-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 5-bromo-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 5-bromo-3,6-dihydro-2H-pyridine-1-carboxylate is O=C(OCc1ccccc1)N1CCC=C(Br)C1.
What is the InChIKey of benzyl 5-bromo-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is MSCACLSOKNZUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c14-12-7-4-8-15(9-12)13(16)17-10-11-5-2-1-3-6-11/h1-3,5-7H,4,8-10H2.
What are the key properties of benzyl 5-bromo-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl 5-bromo-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 296.16 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-bromo-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 138039619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).