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

C14H16BrNO2 — CID 175451667

IUPACmethyl 1-benzyl-5-bromo-3,6-dihydro-2H-pyridine-2-carboxylate
SMILESCOC(=O)C1CC=C(Br)CN1Cc1ccccc1
InChIInChI=1S/C14H16BrNO2/c1-18-14(17)13-8-7-12(15)10-16(13)9-11-5-3-2-4-6-11/h2-7,13H,8-10H2,1H3
InChIKeyPTXXFXQFLVTSCS-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.71
Rot. Bonds3

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

methyl 1-benzyl-5-bromo-3,6-dihydro-2H-pyridine-2-carboxylate (PubChem CID 175451667) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is methyl 1-benzyl-5-bromo-3,6-dihydro-2H-pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-5-bromo-3,6-dihydro-2H-pyridine-2-carboxylate
PubChem CID175451667
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Namemethyl 1-benzyl-5-bromo-3,6-dihydro-2H-pyridine-2-carboxylate
SMILESCOC(=O)C1CC=C(Br)CN1Cc1ccccc1
InChIInChI=1S/C14H16BrNO2/c1-18-14(17)13-8-7-12(15)10-16(13)9-11-5-3-2-4-6-11/h2-7,13H,8-10H2,1H3
InChIKeyPTXXFXQFLVTSCS-UHFFFAOYSA-N
XLogP2.71
TPSA29.54 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 ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-5-bromo-3,6-dihydro-2H-pyridine-2-carboxylate?
The IUPAC name of methyl 1-benzyl-5-bromo-3,6-dihydro-2H-pyridine-2-carboxylate (CID 175451667) is methyl 1-benzyl-5-bromo-3,6-dihydro-2H-pyridine-2-carboxylate.
What is the SMILES notation for methyl 1-benzyl-5-bromo-3,6-dihydro-2H-pyridine-2-carboxylate?
The canonical SMILES for methyl 1-benzyl-5-bromo-3,6-dihydro-2H-pyridine-2-carboxylate is COC(=O)C1CC=C(Br)CN1Cc1ccccc1.
What is the InChIKey of methyl 1-benzyl-5-bromo-3,6-dihydro-2H-pyridine-2-carboxylate?
The InChIKey is PTXXFXQFLVTSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-18-14(17)13-8-7-12(15)10-16(13)9-11-5-3-2-4-6-11/h2-7,13H,8-10H2,1H3.
What are the key properties of methyl 1-benzyl-5-bromo-3,6-dihydro-2H-pyridine-2-carboxylate?
methyl 1-benzyl-5-bromo-3,6-dihydro-2H-pyridine-2-carboxylate has a molecular weight of 310.19 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-5-bromo-3,6-dihydro-2H-pyridine-2-carboxylate is sourced from PubChem (CID 175451667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).