5-(4-ethylphenyl)-1H-pyrrole-2-carboxylate

C13H12NO2- — CID 4081589

IUPAC5-(4-ethylphenyl)-1H-pyrrole-2-carboxylate
SMILESCCc1ccc(-c2ccc(C(=O)[O-])[nH]2)cc1
InChIInChI=1S/C13H13NO2/c1-2-9-3-5-10(6-4-9)11-7-8-12(14-11)13(15)16/h3-8,14H,2H2,1H3,(H,15,16)/p-1
InChIKeyRYEWTFYYVUWZNZ-UHFFFAOYSA-M
MW214.24 g/mol
LogP1.61
Rot. Bonds3

About 5-(4-ethylphenyl)-1H-pyrrole-2-carboxylate

5-(4-ethylphenyl)-1H-pyrrole-2-carboxylate (PubChem CID 4081589) has the molecular formula C13H12NO2- and a molecular weight of 214.24 g/mol. Its IUPAC name is 5-(4-ethylphenyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name5-(4-ethylphenyl)-1H-pyrrole-2-carboxylate
PubChem CID4081589
Molecular FormulaC13H12NO2-
Molecular Weight214.24 g/mol
Exact Mass214.09
IUPAC Name5-(4-ethylphenyl)-1H-pyrrole-2-carboxylate
SMILESCCc1ccc(-c2ccc(C(=O)[O-])[nH]2)cc1
InChIInChI=1S/C13H13NO2/c1-2-9-3-5-10(6-4-9)11-7-8-12(14-11)13(15)16/h3-8,14H,2H2,1H3,(H,15,16)/p-1
InChIKeyRYEWTFYYVUWZNZ-UHFFFAOYSA-M
XLogP1.61
TPSA55.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-ethylphenyl)-1H-pyrrole-2-carbaldehyde
CID 82397817
potassium 4-ethylbenzoate
CID 23708087
barium(2+);bis(4-ethylbenzoate)
CID 101299929
5-[4-(4-methylphenyl)phenyl]-1H-pyrrole-2-carboxamide;hydrochloride
CID 175983972
5-(4-methoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 15687843
1-[4-[4-(4-ethylphenyl)phenyl]phenyl]ethanone
CID 24807530
dicopper;tetrakis(4-ethylbenzoate);methylsulfinylmethane
CID 139052599
5-(4-aminophenyl)-1H-pyrrole-2-carboxylic acid
CID 117223058
1-(4-ethylphenyl)-3-[4-(1H-indol-2-yl)phenyl]urea
CID 46380950
6-(4-ethylphenyl)-4-(trifluoromethyl)-1H-pyridin-2-one
CID 106516381
3-(butylaminomethyl)-6-(4-ethylphenyl)-1H-pyridin-2-one
CID 82520675
2-amino-2-[5-(4-ethylphenyl)-1H-imidazol-2-yl]acetic acid
CID 116881459

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylphenyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of 5-(4-ethylphenyl)-1H-pyrrole-2-carboxylate (CID 4081589) is 5-(4-ethylphenyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 5-(4-ethylphenyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for 5-(4-ethylphenyl)-1H-pyrrole-2-carboxylate is CCc1ccc(-c2ccc(C(=O)[O-])[nH]2)cc1.
What is the InChIKey of 5-(4-ethylphenyl)-1H-pyrrole-2-carboxylate?
The InChIKey is RYEWTFYYVUWZNZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13NO2/c1-2-9-3-5-10(6-4-9)11-7-8-12(14-11)13(15)16/h3-8,14H,2H2,1H3,(H,15,16)/p-1.
What are the key properties of 5-(4-ethylphenyl)-1H-pyrrole-2-carboxylate?
5-(4-ethylphenyl)-1H-pyrrole-2-carboxylate has a molecular weight of 214.24 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylphenyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 4081589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).