methyl 4-[2-(1H-pyrrol-2-yl)ethenyl]benzoate

C14H13NO2 — CID 54117004

IUPACmethyl 4-[2-(1H-pyrrol-2-yl)ethenyl]benzoate
SMILESCOC(=O)c1ccc(C=Cc2ccc[nH]2)cc1
InChIInChI=1S/C14H13NO2/c1-17-14(16)12-7-4-11(5-8-12)6-9-13-3-2-10-15-13/h2-10,15H,1H3
InChIKeyNLAHDEYGLDURJZ-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.97
Rot. Bonds3

About methyl 4-[2-(1H-pyrrol-2-yl)ethenyl]benzoate

methyl 4-[2-(1H-pyrrol-2-yl)ethenyl]benzoate (PubChem CID 54117004) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is methyl 4-[2-(1H-pyrrol-2-yl)ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(1H-pyrrol-2-yl)ethenyl]benzoate
PubChem CID54117004
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Namemethyl 4-[2-(1H-pyrrol-2-yl)ethenyl]benzoate
SMILESCOC(=O)c1ccc(C=Cc2ccc[nH]2)cc1
InChIInChI=1S/C14H13NO2/c1-17-14(16)12-7-4-11(5-8-12)6-9-13-3-2-10-15-13/h2-10,15H,1H3
InChIKeyNLAHDEYGLDURJZ-UHFFFAOYSA-N
XLogP2.97
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563
methyl 4-[3-oxo-3-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]prop-1-enyl]benzoate
CID 3911088
methyl 4-[(E)-2-(4-oxo-1H-quinolin-2-yl)ethenyl]benzoate
CID 26366920
methyl 4-[2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 68977211
methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
CID 82040602
methyl 4-but-1-enylbenzoate
CID 69135322
methyl 4-[(Z)-3-methylbut-1-enyl]benzoate
CID 11321666
methyl 4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzoate
CID 66707351
methyl 4-[(E)-2-[4,5-bis[(E)-2-(4-acetylphenyl)ethenyl]-2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 135273845
(E)-N-hydroxy-3-(1H-pyrrol-2-yl)prop-2-enamide
CID 87266341
methyl 4-[(E)-3-methoxyprop-1-enyl]benzoate
CID 23294752

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(1H-pyrrol-2-yl)ethenyl]benzoate?
The IUPAC name of methyl 4-[2-(1H-pyrrol-2-yl)ethenyl]benzoate (CID 54117004) is methyl 4-[2-(1H-pyrrol-2-yl)ethenyl]benzoate.
What is the SMILES notation for methyl 4-[2-(1H-pyrrol-2-yl)ethenyl]benzoate?
The canonical SMILES for methyl 4-[2-(1H-pyrrol-2-yl)ethenyl]benzoate is COC(=O)c1ccc(C=Cc2ccc[nH]2)cc1.
What is the InChIKey of methyl 4-[2-(1H-pyrrol-2-yl)ethenyl]benzoate?
The InChIKey is NLAHDEYGLDURJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c1-17-14(16)12-7-4-11(5-8-12)6-9-13-3-2-10-15-13/h2-10,15H,1H3.
What are the key properties of methyl 4-[2-(1H-pyrrol-2-yl)ethenyl]benzoate?
methyl 4-[2-(1H-pyrrol-2-yl)ethenyl]benzoate has a molecular weight of 227.26 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(1H-pyrrol-2-yl)ethenyl]benzoate is sourced from PubChem (CID 54117004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).