methyl 2-(4-bromophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate

C13H14BrNO2 — CID 102437817

IUPACmethyl 2-(4-bromophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1C=CCCC1c1ccc(Br)cc1
InChIInChI=1S/C13H14BrNO2/c1-17-13(16)15-9-3-2-4-12(15)10-5-7-11(14)8-6-10/h3,5-9,12H,2,4H2,1H3
InChIKeyVVVBLFIIPVWOJI-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.87
Rot. Bonds1

About methyl 2-(4-bromophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate

methyl 2-(4-bromophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 102437817) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is methyl 2-(4-bromophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-bromophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID102437817
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Namemethyl 2-(4-bromophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1C=CCCC1c1ccc(Br)cc1
InChIInChI=1S/C13H14BrNO2/c1-17-13(16)15-9-3-2-4-12(15)10-5-7-11(14)8-6-10/h3,5-9,12H,2,4H2,1H3
InChIKeyVVVBLFIIPVWOJI-UHFFFAOYSA-N
XLogP3.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 2-(4-bromophenyl)-3,4-dihydro-2H-pyridine-1-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

methyl (2R)-2-propyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 93233748
methyl 2-[(4R)-4-(4-bromophenyl)-2-oxopiperidin-1-yl]acetate
CID 125455997
methyl 4-(4-bromophenyl)-3-methylpiperidine-1-carboxylate
CID 118143642
ethane;methyl 4-bromobenzoate;methyl 4-cyclopropylbenzoate
CID 144872712
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
1-[2-(4-bromophenyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 84606143
bis[2-(4-bromophenyl)pyrrolidin-1-yl]methanone
CID 175308107
tert-butyl 5-(4-bromophenyl)-7-oxa-4-azaspiro[2.5]octane-4-carboxylate
CID 168993020
1-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 7092205
cis-methyl (1S,3R)-3-(4-bromophenyl)-2,2-difluorocyclopropane-1-carboxylate
CID 177310647
methyl 2-(4-bromophenyl)-6-oxo-2,3-dihydro-1H-pyrazine-5-carboxylate
CID 59417113
tert-butyl 2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate
CID 85292256

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of methyl 2-(4-bromophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate (CID 102437817) is methyl 2-(4-bromophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for methyl 2-(4-bromophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for methyl 2-(4-bromophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate is COC(=O)N1C=CCCC1c1ccc(Br)cc1.
What is the InChIKey of methyl 2-(4-bromophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is VVVBLFIIPVWOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-17-13(16)15-9-3-2-4-12(15)10-5-7-11(14)8-6-10/h3,5-9,12H,2,4H2,1H3.
What are the key properties of methyl 2-(4-bromophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
methyl 2-(4-bromophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 296.16 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 102437817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).