methyl 1-(2-amino-5-bromophenyl)-3,6-dihydro-2H-pyridine-4-carboxylate

C13H15BrN2O2 — CID 68641458

IUPACmethyl 1-(2-amino-5-bromophenyl)-3,6-dihydro-2H-pyridine-4-carboxylate
SMILESCOC(=O)C1=CCN(c2cc(Br)ccc2N)CC1
InChIInChI=1S/C13H15BrN2O2/c1-18-13(17)9-4-6-16(7-5-9)12-8-10(14)2-3-11(12)15/h2-4,8H,5-7,15H2,1H3
InChIKeyRSEBTAMLYOUZEX-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.34
Rot. Bonds2

About methyl 1-(2-amino-5-bromophenyl)-3,6-dihydro-2H-pyridine-4-carboxylate

methyl 1-(2-amino-5-bromophenyl)-3,6-dihydro-2H-pyridine-4-carboxylate (PubChem CID 68641458) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is methyl 1-(2-amino-5-bromophenyl)-3,6-dihydro-2H-pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-amino-5-bromophenyl)-3,6-dihydro-2H-pyridine-4-carboxylate
PubChem CID68641458
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Namemethyl 1-(2-amino-5-bromophenyl)-3,6-dihydro-2H-pyridine-4-carboxylate
SMILESCOC(=O)C1=CCN(c2cc(Br)ccc2N)CC1
InChIInChI=1S/C13H15BrN2O2/c1-18-13(17)9-4-6-16(7-5-9)12-8-10(14)2-3-11(12)15/h2-4,8H,5-7,15H2,1H3
InChIKeyRSEBTAMLYOUZEX-UHFFFAOYSA-N
XLogP2.34
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-amino-5-bromophenyl)-3,6-dihydro-2H-pyridine-4-carboxylate?
The IUPAC name of methyl 1-(2-amino-5-bromophenyl)-3,6-dihydro-2H-pyridine-4-carboxylate (CID 68641458) is methyl 1-(2-amino-5-bromophenyl)-3,6-dihydro-2H-pyridine-4-carboxylate.
What is the SMILES notation for methyl 1-(2-amino-5-bromophenyl)-3,6-dihydro-2H-pyridine-4-carboxylate?
The canonical SMILES for methyl 1-(2-amino-5-bromophenyl)-3,6-dihydro-2H-pyridine-4-carboxylate is COC(=O)C1=CCN(c2cc(Br)ccc2N)CC1.
What is the InChIKey of methyl 1-(2-amino-5-bromophenyl)-3,6-dihydro-2H-pyridine-4-carboxylate?
The InChIKey is RSEBTAMLYOUZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-18-13(17)9-4-6-16(7-5-9)12-8-10(14)2-3-11(12)15/h2-4,8H,5-7,15H2,1H3.
What are the key properties of methyl 1-(2-amino-5-bromophenyl)-3,6-dihydro-2H-pyridine-4-carboxylate?
methyl 1-(2-amino-5-bromophenyl)-3,6-dihydro-2H-pyridine-4-carboxylate has a molecular weight of 311.18 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-amino-5-bromophenyl)-3,6-dihydro-2H-pyridine-4-carboxylate is sourced from PubChem (CID 68641458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).