(5-cyclohexa-1,5-dien-1-yl-2H-pyrrol-2-yl) 2-methylbut-2-enoate

C15H17NO2 — CID 71138787

IUPAC(5-cyclohexa-1,5-dien-1-yl-2H-pyrrol-2-yl) 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1C=CC(C2=CCCC=C2)=N1
InChIInChI=1S/C15H17NO2/c1-3-11(2)15(17)18-14-10-9-13(16-14)12-7-5-4-6-8-12/h3,5,7-10,14H,4,6H2,1-2H3
InChIKeyDAMVTHPKQYQGAF-UHFFFAOYSA-N
MW243.31 g/mol
LogP3.11
Rot. Bonds3

About (5-cyclohexa-1,5-dien-1-yl-2H-pyrrol-2-yl) 2-methylbut-2-enoate

(5-cyclohexa-1,5-dien-1-yl-2H-pyrrol-2-yl) 2-methylbut-2-enoate (PubChem CID 71138787) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is (5-cyclohexa-1,5-dien-1-yl-2H-pyrrol-2-yl) 2-methylbut-2-enoate.

Molecular Properties

Compound Name(5-cyclohexa-1,5-dien-1-yl-2H-pyrrol-2-yl) 2-methylbut-2-enoate
PubChem CID71138787
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name(5-cyclohexa-1,5-dien-1-yl-2H-pyrrol-2-yl) 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1C=CC(C2=CCCC=C2)=N1
InChIInChI=1S/C15H17NO2/c1-3-11(2)15(17)18-14-10-9-13(16-14)12-7-5-4-6-8-12/h3,5,7-10,14H,4,6H2,1-2H3
InChIKeyDAMVTHPKQYQGAF-UHFFFAOYSA-N
XLogP3.11
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5-cyclohexa-1,5-dien-1-yl-2H-pyrrol-2-yl) 2-methylbut-2-enoate with MolForge

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Related Compounds

methyl 6-fluoro-2H-indole-5-carboxylate
CID 150743225
ethyl (2R)-4-fluoro-2-methyl-2H-indole-3-carboxylate
CID 93478386
ethyl (2S)-4-fluoro-2-methyl-2H-indole-3-carboxylate
CID 93478387
ethyl (2R)-6-fluoro-2-methyl-2H-indole-3-carboxylate
CID 93478388
ethyl (2S)-6-fluoro-2-methyl-2H-indole-3-carboxylate
CID 93478389
ethyl (2R)-5-fluoro-2-methyl-2H-indole-3-carboxylate
CID 93478390
ethyl (2S)-5-fluoro-2-methyl-2H-indole-3-carboxylate
CID 93478391
ethyl 5-methyl-2H-pyrrole-3-carboxylate
CID 58158190
Methyl 4-(3-methoxy-3-oxopropyl)iminocyclohexa-1,5-diene-1-carboxylate
CID 67807430
Prop-2-enyl 4-(chloromethylimino)cyclohexa-1,5-diene-1-carboxylate
CID 70455854
Prop-2-enyl 4-methyliminocyclohexa-1,5-diene-1-carboxylate
CID 70456587
Butyl benzo[c][1]benzazocine-9-carboxylate
CID 90942501

Frequently Asked Questions

What is the IUPAC name of (5-cyclohexa-1,5-dien-1-yl-2H-pyrrol-2-yl) 2-methylbut-2-enoate?
The IUPAC name of (5-cyclohexa-1,5-dien-1-yl-2H-pyrrol-2-yl) 2-methylbut-2-enoate (CID 71138787) is (5-cyclohexa-1,5-dien-1-yl-2H-pyrrol-2-yl) 2-methylbut-2-enoate.
What is the SMILES notation for (5-cyclohexa-1,5-dien-1-yl-2H-pyrrol-2-yl) 2-methylbut-2-enoate?
The canonical SMILES for (5-cyclohexa-1,5-dien-1-yl-2H-pyrrol-2-yl) 2-methylbut-2-enoate is CC=C(C)C(=O)OC1C=CC(C2=CCCC=C2)=N1.
What is the InChIKey of (5-cyclohexa-1,5-dien-1-yl-2H-pyrrol-2-yl) 2-methylbut-2-enoate?
The InChIKey is DAMVTHPKQYQGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-3-11(2)15(17)18-14-10-9-13(16-14)12-7-5-4-6-8-12/h3,5,7-10,14H,4,6H2,1-2H3.
What are the key properties of (5-cyclohexa-1,5-dien-1-yl-2H-pyrrol-2-yl) 2-methylbut-2-enoate?
(5-cyclohexa-1,5-dien-1-yl-2H-pyrrol-2-yl) 2-methylbut-2-enoate has a molecular weight of 243.31 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclohexa-1,5-dien-1-yl-2H-pyrrol-2-yl) 2-methylbut-2-enoate is sourced from PubChem (CID 71138787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).