methyl 4-(6-formyl-3-pyridinyl)but-3-ynoate

C11H9NO3 — CID 170469221

IUPACmethyl 4-(6-formyl-3-pyridinyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc(C=O)nc1
InChIInChI=1S/C11H9NO3/c1-15-11(14)4-2-3-9-5-6-10(8-13)12-7-9/h5-8H,4H2,1H3
InChIKeyDGRFWJMTAASUNA-UHFFFAOYSA-N
MW203.20 g/mol
LogP0.81
Rot. Bonds2

About methyl 4-(6-formyl-3-pyridinyl)but-3-ynoate

methyl 4-(6-formyl-3-pyridinyl)but-3-ynoate (PubChem CID 170469221) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is methyl 4-(6-formyl-3-pyridinyl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-(6-formyl-3-pyridinyl)but-3-ynoate
PubChem CID170469221
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Namemethyl 4-(6-formyl-3-pyridinyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc(C=O)nc1
InChIInChI=1S/C11H9NO3/c1-15-11(14)4-2-3-9-5-6-10(8-13)12-7-9/h5-8H,4H2,1H3
InChIKeyDGRFWJMTAASUNA-UHFFFAOYSA-N
XLogP0.81
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-hydroxyprop-1-ynyl)pyridine-2-carbaldehyde
CID 169484844
methyl 4-(4-hydroxyphenyl)but-3-ynoate
CID 170468889
methyl 4-quinolin-3-ylbut-3-ynoate
CID 170469663
methyl 4-(4-ethylphenyl)but-3-ynoate
CID 170469002
methyl 4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoate
CID 170470451
methyl 4-(5-amino-6-methoxy-3-pyridinyl)but-3-ynoate
CID 170469449
4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoic acid
CID 170470401
methyl 4-(4-hydroxy-3-methylphenyl)but-3-ynoate
CID 170469065
methyl 4-[4-[2-(dimethylamino)ethoxy]phenyl]but-3-ynoate
CID 170470382
methyl 4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]but-3-ynoate
CID 170470375
methyl 4-(2,6-dichloro-4-pyridinyl)but-3-ynoate
CID 170470553
methyl 4-[4-(carbamothioylamino)phenyl]but-3-ynoate
CID 170469817

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-formyl-3-pyridinyl)but-3-ynoate?
The IUPAC name of methyl 4-(6-formyl-3-pyridinyl)but-3-ynoate (CID 170469221) is methyl 4-(6-formyl-3-pyridinyl)but-3-ynoate.
What is the SMILES notation for methyl 4-(6-formyl-3-pyridinyl)but-3-ynoate?
The canonical SMILES for methyl 4-(6-formyl-3-pyridinyl)but-3-ynoate is COC(=O)CC#Cc1ccc(C=O)nc1.
What is the InChIKey of methyl 4-(6-formyl-3-pyridinyl)but-3-ynoate?
The InChIKey is DGRFWJMTAASUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c1-15-11(14)4-2-3-9-5-6-10(8-13)12-7-9/h5-8H,4H2,1H3.
What are the key properties of methyl 4-(6-formyl-3-pyridinyl)but-3-ynoate?
methyl 4-(6-formyl-3-pyridinyl)but-3-ynoate has a molecular weight of 203.20 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-formyl-3-pyridinyl)but-3-ynoate is sourced from PubChem (CID 170469221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).