methyl (E)-3-(5-bromoquinolin-8-yl)prop-2-enoate

C13H10BrNO2 — CID 112618007

IUPACmethyl (E)-3-(5-bromoquinolin-8-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(Br)c2cccnc12
InChIInChI=1S/C13H10BrNO2/c1-17-12(16)7-5-9-4-6-11(14)10-3-2-8-15-13(9)10/h2-8H,1H3/b7-5+
InChIKeyFYFHUNWLCXRISI-FNORWQNLSA-N
MW292.13 g/mol
LogP3.18
Rot. Bonds2

About methyl (E)-3-(5-bromoquinolin-8-yl)prop-2-enoate

methyl (E)-3-(5-bromoquinolin-8-yl)prop-2-enoate (PubChem CID 112618007) has the molecular formula C13H10BrNO2 and a molecular weight of 292.13 g/mol. Its IUPAC name is methyl (E)-3-(5-bromoquinolin-8-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(5-bromoquinolin-8-yl)prop-2-enoate
PubChem CID112618007
Molecular FormulaC13H10BrNO2
Molecular Weight292.13 g/mol
Exact Mass290.99
IUPAC Namemethyl (E)-3-(5-bromoquinolin-8-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(Br)c2cccnc12
InChIInChI=1S/C13H10BrNO2/c1-17-12(16)7-5-9-4-6-11(14)10-3-2-8-15-13(9)10/h2-8H,1H3/b7-5+
InChIKeyFYFHUNWLCXRISI-FNORWQNLSA-N
XLogP3.18
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.13
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(5-bromoquinolin-8-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(5-bromoquinolin-8-yl)prop-2-enoate (CID 112618007) is methyl (E)-3-(5-bromoquinolin-8-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(5-bromoquinolin-8-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(5-bromoquinolin-8-yl)prop-2-enoate is COC(=O)/C=C/c1ccc(Br)c2cccnc12.
What is the InChIKey of methyl (E)-3-(5-bromoquinolin-8-yl)prop-2-enoate?
The InChIKey is FYFHUNWLCXRISI-FNORWQNLSA-N. The full InChI is InChI=1S/C13H10BrNO2/c1-17-12(16)7-5-9-4-6-11(14)10-3-2-8-15-13(9)10/h2-8H,1H3/b7-5+.
What are the key properties of methyl (E)-3-(5-bromoquinolin-8-yl)prop-2-enoate?
methyl (E)-3-(5-bromoquinolin-8-yl)prop-2-enoate has a molecular weight of 292.13 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(5-bromoquinolin-8-yl)prop-2-enoate is sourced from PubChem (CID 112618007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).