sodium 5-(4-methylphenyl)-1H-pyrrole-2-carboxylate

C12H10NNaO2 — CID 23713599

IUPACsodium 5-(4-methylphenyl)-1H-pyrrole-2-carboxylate
SMILESCc1ccc(-c2ccc(C(=O)[O-])[nH]2)cc1.[Na+]
InChIInChI=1S/C12H11NO2.Na/c1-8-2-4-9(5-3-8)10-6-7-11(13-10)12(14)15;/h2-7,13H,1H3,(H,14,15);/q;+1/p-1
InChIKeyCSTXHEYDUXEFPI-UHFFFAOYSA-M
MW223.21 g/mol
LogP-1.64
Rot. Bonds2

About sodium 5-(4-methylphenyl)-1H-pyrrole-2-carboxylate

sodium 5-(4-methylphenyl)-1H-pyrrole-2-carboxylate (PubChem CID 23713599) has the molecular formula C12H10NNaO2 and a molecular weight of 223.21 g/mol. Its IUPAC name is sodium 5-(4-methylphenyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namesodium 5-(4-methylphenyl)-1H-pyrrole-2-carboxylate
PubChem CID23713599
Molecular FormulaC12H10NNaO2
Molecular Weight223.21 g/mol
Exact Mass223.06
IUPAC Namesodium 5-(4-methylphenyl)-1H-pyrrole-2-carboxylate
SMILESCc1ccc(-c2ccc(C(=O)[O-])[nH]2)cc1.[Na+]
InChIInChI=1S/C12H11NO2.Na/c1-8-2-4-9(5-3-8)10-6-7-11(13-10)12(14)15;/h2-7,13H,1H3,(H,14,15);/q;+1/p-1
InChIKeyCSTXHEYDUXEFPI-UHFFFAOYSA-M
XLogP-1.64
TPSA55.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.21
LogP ≤ 5-1.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-ethylphenyl)-1H-pyrrole-2-carboxylate
CID 4081589
5-[4-(4-methylphenyl)phenyl]-1H-pyrrole-2-carboxamide;hydrochloride
CID 175983972
5-methyl-1H-pyrrole-2-carboxylate
CID 22645887
5-(4-methoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 15687843
5-(4-aminophenyl)-1H-pyrrole-2-carboxylic acid
CID 117223058
1,2-bis(5-phenyl-1H-pyrrol-2-yl)ethane-1,2-dione;hydrate
CID 139189346
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-methylphenyl)-1H-pyrrole-2-carboxamide
CID 18181958
5-[4-(4-chlorophenyl)phenyl]-1H-pyrrole-2-carboxamide
CID 170693753
mercury(2+);bis(4-methylbenzoate)
CID 22604467
gadolinium(3+);tris(4-methylbenzoate)
CID 159199337
azanium 4-methylbenzoate
CID 67114247
lithium 5-trimethylsilyl-1H-pyrrole-2-carboxylate
CID 142971855

Frequently Asked Questions

What is the IUPAC name of sodium 5-(4-methylphenyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of sodium 5-(4-methylphenyl)-1H-pyrrole-2-carboxylate (CID 23713599) is sodium 5-(4-methylphenyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for sodium 5-(4-methylphenyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for sodium 5-(4-methylphenyl)-1H-pyrrole-2-carboxylate is Cc1ccc(-c2ccc(C(=O)[O-])[nH]2)cc1.[Na+].
What is the InChIKey of sodium 5-(4-methylphenyl)-1H-pyrrole-2-carboxylate?
The InChIKey is CSTXHEYDUXEFPI-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11NO2.Na/c1-8-2-4-9(5-3-8)10-6-7-11(13-10)12(14)15;/h2-7,13H,1H3,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 5-(4-methylphenyl)-1H-pyrrole-2-carboxylate?
sodium 5-(4-methylphenyl)-1H-pyrrole-2-carboxylate has a molecular weight of 223.21 g/mol, XLogP of -1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(4-methylphenyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 23713599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).