methyl 1-non-2-ynylpyrrole-2-carboxylate

C15H21NO2 — CID 20765155

IUPACmethyl 1-non-2-ynylpyrrole-2-carboxylate
SMILESCCCCCCC#CCn1cccc1C(=O)OC
InChIInChI=1S/C15H21NO2/c1-3-4-5-6-7-8-9-12-16-13-10-11-14(16)15(17)18-2/h10-11,13H,3-7,12H2,1-2H3
InChIKeyXSJONOCUVKNZFO-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.25
Rot. Bonds6

About methyl 1-non-2-ynylpyrrole-2-carboxylate

methyl 1-non-2-ynylpyrrole-2-carboxylate (PubChem CID 20765155) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is methyl 1-non-2-ynylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-non-2-ynylpyrrole-2-carboxylate
PubChem CID20765155
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Namemethyl 1-non-2-ynylpyrrole-2-carboxylate
SMILESCCCCCCC#CCn1cccc1C(=O)OC
InChIInChI=1S/C15H21NO2/c1-3-4-5-6-7-8-9-12-16-13-10-11-14(16)15(17)18-2/h10-11,13H,3-7,12H2,1-2H3
InChIKeyXSJONOCUVKNZFO-UHFFFAOYSA-N
XLogP3.25
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(2-hydroxyethyl)pyrrole-2-carboxylate
CID 83827100
1-decylpyrrole-2-carboxylic acid
CID 79103270
methyl 1-(3-chloroundecanoyl)pyrrole-2-carboxylate
CID 172708410
methyl octadec-9-ynoate
CID 534587
carbonic acid;tetradec-7-yne
CID 90353944
2,2,2-trichloro-1-(1-dodecylpyrrol-2-yl)ethanone
CID 154186385
methyl 1-[[2-(bromomethyl)phenyl]methyl]pyrrole-2-carboxylate
CID 162744008
methyl 1-(2-pyridin-4-ylethyl)pyrrole-2-carboxylate
CID 154695254
methyl 1-(furan-3-ylmethyl)pyrrole-2-carboxylate
CID 169049344
methyl 4-nona-1,3-diynylbenzoate
CID 11184372
1-(1-methylpyrrol-2-yl)hept-2-yn-1-one
CID 101466665
methyl 4-(undec-3-yn-2-ylamino)benzoate
CID 10685711

Frequently Asked Questions

What is the IUPAC name of methyl 1-non-2-ynylpyrrole-2-carboxylate?
The IUPAC name of methyl 1-non-2-ynylpyrrole-2-carboxylate (CID 20765155) is methyl 1-non-2-ynylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-non-2-ynylpyrrole-2-carboxylate?
The canonical SMILES for methyl 1-non-2-ynylpyrrole-2-carboxylate is CCCCCCC#CCn1cccc1C(=O)OC.
What is the InChIKey of methyl 1-non-2-ynylpyrrole-2-carboxylate?
The InChIKey is XSJONOCUVKNZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-4-5-6-7-8-9-12-16-13-10-11-14(16)15(17)18-2/h10-11,13H,3-7,12H2,1-2H3.
What are the key properties of methyl 1-non-2-ynylpyrrole-2-carboxylate?
methyl 1-non-2-ynylpyrrole-2-carboxylate has a molecular weight of 247.34 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-non-2-ynylpyrrole-2-carboxylate is sourced from PubChem (CID 20765155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).