methyl 4-bromo-5-oxo-6,7-dihydrocyclopenta[c]pyridine-6-carboxylate

C10H8BrNO3 — CID 25213092

IUPACmethyl 4-bromo-5-oxo-6,7-dihydrocyclopenta[c]pyridine-6-carboxylate
SMILESCOC(=O)C1Cc2cncc(Br)c2C1=O
InChIInChI=1S/C10H8BrNO3/c1-15-10(14)6-2-5-3-12-4-7(11)8(5)9(6)13/h3-4,6H,2H2,1H3
InChIKeyZJBTUHKQRQBRCH-UHFFFAOYSA-N
MW270.08 g/mol
LogP1.37
Rot. Bonds1

About methyl 4-bromo-5-oxo-6,7-dihydrocyclopenta[c]pyridine-6-carboxylate

methyl 4-bromo-5-oxo-6,7-dihydrocyclopenta[c]pyridine-6-carboxylate (PubChem CID 25213092) has the molecular formula C10H8BrNO3 and a molecular weight of 270.08 g/mol. Its IUPAC name is methyl 4-bromo-5-oxo-6,7-dihydrocyclopenta[c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-5-oxo-6,7-dihydrocyclopenta[c]pyridine-6-carboxylate
PubChem CID25213092
Molecular FormulaC10H8BrNO3
Molecular Weight270.08 g/mol
Exact Mass268.97
IUPAC Namemethyl 4-bromo-5-oxo-6,7-dihydrocyclopenta[c]pyridine-6-carboxylate
SMILESCOC(=O)C1Cc2cncc(Br)c2C1=O
InChIInChI=1S/C10H8BrNO3/c1-15-10(14)6-2-5-3-12-4-7(11)8(5)9(6)13/h3-4,6H,2H2,1H3
InChIKeyZJBTUHKQRQBRCH-UHFFFAOYSA-N
XLogP1.37
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.08
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-oxo-6,7-dihydrocyclopenta[c]pyridine-6-carboxylate?
The IUPAC name of methyl 4-bromo-5-oxo-6,7-dihydrocyclopenta[c]pyridine-6-carboxylate (CID 25213092) is methyl 4-bromo-5-oxo-6,7-dihydrocyclopenta[c]pyridine-6-carboxylate.
What is the SMILES notation for methyl 4-bromo-5-oxo-6,7-dihydrocyclopenta[c]pyridine-6-carboxylate?
The canonical SMILES for methyl 4-bromo-5-oxo-6,7-dihydrocyclopenta[c]pyridine-6-carboxylate is COC(=O)C1Cc2cncc(Br)c2C1=O.
What is the InChIKey of methyl 4-bromo-5-oxo-6,7-dihydrocyclopenta[c]pyridine-6-carboxylate?
The InChIKey is ZJBTUHKQRQBRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO3/c1-15-10(14)6-2-5-3-12-4-7(11)8(5)9(6)13/h3-4,6H,2H2,1H3.
What are the key properties of methyl 4-bromo-5-oxo-6,7-dihydrocyclopenta[c]pyridine-6-carboxylate?
methyl 4-bromo-5-oxo-6,7-dihydrocyclopenta[c]pyridine-6-carboxylate has a molecular weight of 270.08 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-oxo-6,7-dihydrocyclopenta[c]pyridine-6-carboxylate is sourced from PubChem (CID 25213092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).