methyl (4Z)-4-benzylidenepyrrol-1-ium-2-carboxylate

C13H12NO2+ — CID 164681202

IUPACmethyl (4Z)-4-benzylidenepyrrol-1-ium-2-carboxylate
SMILESCOC(=O)C1=C/C(=C/c2ccccc2)C=[NH+]1
InChIInChI=1S/C13H11NO2/c1-16-13(15)12-8-11(9-14-12)7-10-5-3-2-4-6-10/h2-9H,1H3/p+1/b11-7-
InChIKeyUWKSYTMIEVQLCA-XFFZJAGNSA-O
MW214.24 g/mol
LogP0.29
Rot. Bonds2

About methyl (4Z)-4-benzylidenepyrrol-1-ium-2-carboxylate

methyl (4Z)-4-benzylidenepyrrol-1-ium-2-carboxylate (PubChem CID 164681202) has the molecular formula C13H12NO2+ and a molecular weight of 214.24 g/mol. Its IUPAC name is methyl (4Z)-4-benzylidenepyrrol-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-4-benzylidenepyrrol-1-ium-2-carboxylate
PubChem CID164681202
Molecular FormulaC13H12NO2+
Molecular Weight214.24 g/mol
Exact Mass214.09
IUPAC Namemethyl (4Z)-4-benzylidenepyrrol-1-ium-2-carboxylate
SMILESCOC(=O)C1=C/C(=C/c2ccccc2)C=[NH+]1
InChIInChI=1S/C13H11NO2/c1-16-13(15)12-8-11(9-14-12)7-10-5-3-2-4-6-10/h2-9H,1H3/p+1/b11-7-
InChIKeyUWKSYTMIEVQLCA-XFFZJAGNSA-O
XLogP0.29
TPSA40.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-benzylidenepyrrol-1-ium-2-carboxylate?
The IUPAC name of methyl (4Z)-4-benzylidenepyrrol-1-ium-2-carboxylate (CID 164681202) is methyl (4Z)-4-benzylidenepyrrol-1-ium-2-carboxylate.
What is the SMILES notation for methyl (4Z)-4-benzylidenepyrrol-1-ium-2-carboxylate?
The canonical SMILES for methyl (4Z)-4-benzylidenepyrrol-1-ium-2-carboxylate is COC(=O)C1=C/C(=C/c2ccccc2)C=[NH+]1.
What is the InChIKey of methyl (4Z)-4-benzylidenepyrrol-1-ium-2-carboxylate?
The InChIKey is UWKSYTMIEVQLCA-XFFZJAGNSA-O. The full InChI is InChI=1S/C13H11NO2/c1-16-13(15)12-8-11(9-14-12)7-10-5-3-2-4-6-10/h2-9H,1H3/p+1/b11-7-.
What are the key properties of methyl (4Z)-4-benzylidenepyrrol-1-ium-2-carboxylate?
methyl (4Z)-4-benzylidenepyrrol-1-ium-2-carboxylate has a molecular weight of 214.24 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-benzylidenepyrrol-1-ium-2-carboxylate is sourced from PubChem (CID 164681202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).