methyl 2-[2-(5-chloro-2-pyridinyl)pyrrol-2-yl]-2-oxoacetate

C12H9ClN2O3 — CID 91383954

IUPACmethyl 2-[2-(5-chloro-2-pyridinyl)pyrrol-2-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)C1(c2ccc(Cl)cn2)C=CC=N1
InChIInChI=1S/C12H9ClN2O3/c1-18-11(17)10(16)12(5-2-6-15-12)9-4-3-8(13)7-14-9/h2-7H,1H3
InChIKeyYPQVMHRDQAXCTK-UHFFFAOYSA-N
MW264.67 g/mol
LogP1.31
Rot. Bonds3

About methyl 2-[2-(5-chloro-2-pyridinyl)pyrrol-2-yl]-2-oxoacetate

methyl 2-[2-(5-chloro-2-pyridinyl)pyrrol-2-yl]-2-oxoacetate (PubChem CID 91383954) has the molecular formula C12H9ClN2O3 and a molecular weight of 264.67 g/mol. Its IUPAC name is methyl 2-[2-(5-chloro-2-pyridinyl)pyrrol-2-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[2-(5-chloro-2-pyridinyl)pyrrol-2-yl]-2-oxoacetate
PubChem CID91383954
Molecular FormulaC12H9ClN2O3
Molecular Weight264.67 g/mol
Exact Mass264.03
IUPAC Namemethyl 2-[2-(5-chloro-2-pyridinyl)pyrrol-2-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)C1(c2ccc(Cl)cn2)C=CC=N1
InChIInChI=1S/C12H9ClN2O3/c1-18-11(17)10(16)12(5-2-6-15-12)9-4-3-8(13)7-14-9/h2-7H,1H3
InChIKeyYPQVMHRDQAXCTK-UHFFFAOYSA-N
XLogP1.31
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.67
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(3,5-dichlorobenzoyl)pyrrol-2-yl]pyridine-3-carbonyl chloride
CID 57139231
6-[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]pyridine-3-carboxylic acid
CID 57314302
6-[2-(2-chloro-5-fluorobenzoyl)pyrrol-2-yl]pyridine-3-carbonyl chloride
CID 57156068
methyl 5-chloropyridine-2-carboxylate
CID 11298216
6-[2-[2-(2-methylfuran-3-yl)acetyl]pyrrol-2-yl]pyridine-3-carbonyl chloride
CID 57131484
6-[2-(4-fluoro-2-methylbenzoyl)pyrrol-2-yl]pyridine-3-carbonyl chloride
CID 57067918
[(5-chloro-2-pyridinyl)amino] acetate
CID 55278960
methyl 2-[2-[(5-chloro-2-pyridinyl)oxy]phenyl]-3-hydroxyprop-2-enoate
CID 67704171
6-[2-(cyclohex-3-ene-1-carbonyl)pyrrol-2-yl]pyridine-3-carboxylic acid
CID 57014850
N-(5-chloro-2-pyridinyl)-2-oxoacetamide;methoxyethane
CID 153335046
N-[(5-chloro-2-pyridinyl)carbamothioyl]acetamide
CID 6457327
methyl 3-[(5-chloro-2-pyridinyl)sulfanyl]-2,2-dimethylpropanoate
CID 79629346

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(5-chloro-2-pyridinyl)pyrrol-2-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[2-(5-chloro-2-pyridinyl)pyrrol-2-yl]-2-oxoacetate (CID 91383954) is methyl 2-[2-(5-chloro-2-pyridinyl)pyrrol-2-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[2-(5-chloro-2-pyridinyl)pyrrol-2-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[2-(5-chloro-2-pyridinyl)pyrrol-2-yl]-2-oxoacetate is COC(=O)C(=O)C1(c2ccc(Cl)cn2)C=CC=N1.
What is the InChIKey of methyl 2-[2-(5-chloro-2-pyridinyl)pyrrol-2-yl]-2-oxoacetate?
The InChIKey is YPQVMHRDQAXCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O3/c1-18-11(17)10(16)12(5-2-6-15-12)9-4-3-8(13)7-14-9/h2-7H,1H3.
What are the key properties of methyl 2-[2-(5-chloro-2-pyridinyl)pyrrol-2-yl]-2-oxoacetate?
methyl 2-[2-(5-chloro-2-pyridinyl)pyrrol-2-yl]-2-oxoacetate has a molecular weight of 264.67 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(5-chloro-2-pyridinyl)pyrrol-2-yl]-2-oxoacetate is sourced from PubChem (CID 91383954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).