ethyl 5-bromopyridine-3-carboximidate

C8H9BrN2O — CID 79018458

IUPACethyl 5-bromopyridine-3-carboximidate
SMILES[H]/N=C(\OCC)c1cncc(Br)c1
InChIInChI=1S/C8H9BrN2O/c1-2-12-8(10)6-3-7(9)5-11-4-6/h3-5,10H,2H2,1H3/b10-8-
InChIKeyAQXNVBAEPCMPLA-NTMALXAHSA-N
MW229.08 g/mol
LogP2.21
Rot. Bonds2

About ethyl 5-bromopyridine-3-carboximidate

ethyl 5-bromopyridine-3-carboximidate (PubChem CID 79018458) has the molecular formula C8H9BrN2O and a molecular weight of 229.08 g/mol. Its IUPAC name is ethyl 5-bromopyridine-3-carboximidate.

Molecular Properties

Compound Nameethyl 5-bromopyridine-3-carboximidate
PubChem CID79018458
Molecular FormulaC8H9BrN2O
Molecular Weight229.08 g/mol
Exact Mass227.99
IUPAC Nameethyl 5-bromopyridine-3-carboximidate
SMILES[H]/N=C(\OCC)c1cncc(Br)c1
InChIInChI=1S/C8H9BrN2O/c1-2-12-8(10)6-3-7(9)5-11-4-6/h3-5,10H,2H2,1H3/b10-8-
InChIKeyAQXNVBAEPCMPLA-NTMALXAHSA-N
XLogP2.21
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.08
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromopyridine-3-carboximidate?
The IUPAC name of ethyl 5-bromopyridine-3-carboximidate (CID 79018458) is ethyl 5-bromopyridine-3-carboximidate.
What is the SMILES notation for ethyl 5-bromopyridine-3-carboximidate?
The canonical SMILES for ethyl 5-bromopyridine-3-carboximidate is [H]/N=C(\OCC)c1cncc(Br)c1.
What is the InChIKey of ethyl 5-bromopyridine-3-carboximidate?
The InChIKey is AQXNVBAEPCMPLA-NTMALXAHSA-N. The full InChI is InChI=1S/C8H9BrN2O/c1-2-12-8(10)6-3-7(9)5-11-4-6/h3-5,10H,2H2,1H3/b10-8-.
What are the key properties of ethyl 5-bromopyridine-3-carboximidate?
ethyl 5-bromopyridine-3-carboximidate has a molecular weight of 229.08 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromopyridine-3-carboximidate is sourced from PubChem (CID 79018458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).