3-bromo-4-methyl-5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylic acid

C10H8BrNO3 — CID 146465826

IUPAC3-bromo-4-methyl-5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylic acid
SMILESCc1c(Br)cnc2c1C(=O)C(C(=O)O)C2
InChIInChI=1S/C10H8BrNO3/c1-4-6(11)3-12-7-2-5(10(14)15)9(13)8(4)7/h3,5H,2H2,1H3,(H,14,15)
InChIKeyANSOGIMFWCMSAT-UHFFFAOYSA-N
MW270.08 g/mol
LogP1.59
Rot. Bonds1

About 3-bromo-4-methyl-5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylic acid

3-bromo-4-methyl-5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylic acid (PubChem CID 146465826) has the molecular formula C10H8BrNO3 and a molecular weight of 270.08 g/mol. Its IUPAC name is 3-bromo-4-methyl-5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-bromo-4-methyl-5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylic acid
PubChem CID146465826
Molecular FormulaC10H8BrNO3
Molecular Weight270.08 g/mol
Exact Mass268.97
IUPAC Name3-bromo-4-methyl-5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylic acid
SMILESCc1c(Br)cnc2c1C(=O)C(C(=O)O)C2
InChIInChI=1S/C10H8BrNO3/c1-4-6(11)3-12-7-2-5(10(14)15)9(13)8(4)7/h3,5H,2H2,1H3,(H,14,15)
InChIKeyANSOGIMFWCMSAT-UHFFFAOYSA-N
XLogP1.59
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.08
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5H,6H,7H-cyclopenta[b]pyridine-6-carboxylic acid hydrochloride
CID 137971732
3-bromo-5H,6H,7H-cyclopenta[b]pyridine-6-carboxylic acid
CID 130116182
Ethyl 5-oxo-4-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate
CID 177950603
Tert-butyl 5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate
CID 134862781
Methyl 5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate
CID 49875256
3-Methyl-5,7-dioxocyclopenta[c]pyridine-6-carboxylic acid
CID 69562820
5,7-Dioxocyclopenta[b]pyridine-6-carboxylic acid
CID 69563549
1-Methyl-5,7-dioxocyclopenta[c]pyridine-6-carboxylic acid
CID 69564233
2-(5-Bromopyridine-3-carbonyl)-3-oxobutanoic acid
CID 69677872
3-(5-Bromo-3-pyridinyl)-2-methyl-3-oxopropanoic acid
CID 71295409
Ethyl 3-(5-bromo-6-ethylpyridin-3-yl)-3-oxopropanoate
CID 90010023
ethyl 5-oxo-5H,6H,7H-cyclopenta[b]pyridine-6-carboxylate
CID 102362498

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylic acid?
The IUPAC name of 3-bromo-4-methyl-5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylic acid (CID 146465826) is 3-bromo-4-methyl-5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-bromo-4-methyl-5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-bromo-4-methyl-5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylic acid is Cc1c(Br)cnc2c1C(=O)C(C(=O)O)C2.
What is the InChIKey of 3-bromo-4-methyl-5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylic acid?
The InChIKey is ANSOGIMFWCMSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO3/c1-4-6(11)3-12-7-2-5(10(14)15)9(13)8(4)7/h3,5H,2H2,1H3,(H,14,15).
What are the key properties of 3-bromo-4-methyl-5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylic acid?
3-bromo-4-methyl-5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylic acid has a molecular weight of 270.08 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylic acid is sourced from PubChem (CID 146465826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).