methyl 2-amino-5-bromo-3-[(E)-2-ethoxyethenyl]pyridine-4-carboxylate

C11H13BrN2O3 — CID 169206194

IUPACmethyl 2-amino-5-bromo-3-[(E)-2-ethoxyethenyl]pyridine-4-carboxylate
SMILESCCO/C=C/c1c(N)ncc(Br)c1C(=O)OC
InChIInChI=1S/C11H13BrN2O3/c1-3-17-5-4-7-9(11(15)16-2)8(12)6-14-10(7)13/h4-6H,3H2,1-2H3,(H2,13,14)/b5-4+
InChIKeyHWRCOXKDZORWDM-SNAWJCMRSA-N
MW301.14 g/mol
LogP2.22
Rot. Bonds4

About methyl 2-amino-5-bromo-3-[(E)-2-ethoxyethenyl]pyridine-4-carboxylate

methyl 2-amino-5-bromo-3-[(E)-2-ethoxyethenyl]pyridine-4-carboxylate (PubChem CID 169206194) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is methyl 2-amino-5-bromo-3-[(E)-2-ethoxyethenyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-5-bromo-3-[(E)-2-ethoxyethenyl]pyridine-4-carboxylate
PubChem CID169206194
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC Namemethyl 2-amino-5-bromo-3-[(E)-2-ethoxyethenyl]pyridine-4-carboxylate
SMILESCCO/C=C/c1c(N)ncc(Br)c1C(=O)OC
InChIInChI=1S/C11H13BrN2O3/c1-3-17-5-4-7-9(11(15)16-2)8(12)6-14-10(7)13/h4-6H,3H2,1-2H3,(H2,13,14)/b5-4+
InChIKeyHWRCOXKDZORWDM-SNAWJCMRSA-N
XLogP2.22
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-bromo-3-[(E)-2-ethoxyethenyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-amino-5-bromo-3-[(E)-2-ethoxyethenyl]pyridine-4-carboxylate (CID 169206194) is methyl 2-amino-5-bromo-3-[(E)-2-ethoxyethenyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-amino-5-bromo-3-[(E)-2-ethoxyethenyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-amino-5-bromo-3-[(E)-2-ethoxyethenyl]pyridine-4-carboxylate is CCO/C=C/c1c(N)ncc(Br)c1C(=O)OC.
What is the InChIKey of methyl 2-amino-5-bromo-3-[(E)-2-ethoxyethenyl]pyridine-4-carboxylate?
The InChIKey is HWRCOXKDZORWDM-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H13BrN2O3/c1-3-17-5-4-7-9(11(15)16-2)8(12)6-14-10(7)13/h4-6H,3H2,1-2H3,(H2,13,14)/b5-4+.
What are the key properties of methyl 2-amino-5-bromo-3-[(E)-2-ethoxyethenyl]pyridine-4-carboxylate?
methyl 2-amino-5-bromo-3-[(E)-2-ethoxyethenyl]pyridine-4-carboxylate has a molecular weight of 301.14 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-bromo-3-[(E)-2-ethoxyethenyl]pyridine-4-carboxylate is sourced from PubChem (CID 169206194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).