sodium;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;hydrate

C15H16NNaO4 — CID 25102583

IUPACsodium;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;hydrate
SMILESCc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1.O.[Na+]
InChIInChI=1S/C15H15NO3.Na.H2O/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18;;/h3-8H,9H2,1-2H3,(H,17,18);;1H2/q;+1;/p-1
InChIKeyBMSZSJMGNZHKRE-UHFFFAOYSA-M
MW297.29 g/mol
LogP-2.96
Rot. Bonds4

About sodium;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;hydrate

sodium;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;hydrate (PubChem CID 25102583) has the molecular formula C15H16NNaO4 and a molecular weight of 297.29 g/mol. Its IUPAC name is sodium;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;hydrate.

Molecular Properties

Compound Namesodium;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;hydrate
PubChem CID25102583
Molecular FormulaC15H16NNaO4
Molecular Weight297.29 g/mol
Exact Mass297.10
IUPAC Namesodium;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;hydrate
SMILESCc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1.O.[Na+]
InChIInChI=1S/C15H15NO3.Na.H2O/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18;;/h3-8H,9H2,1-2H3,(H,17,18);;1H2/q;+1;/p-1
InChIKeyBMSZSJMGNZHKRE-UHFFFAOYSA-M
XLogP-2.96
TPSA93.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 5-2.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;hydrate?
The IUPAC name of sodium;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;hydrate (CID 25102583) is sodium;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;hydrate.
What is the SMILES notation for sodium;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;hydrate?
The canonical SMILES for sodium;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;hydrate is Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1.O.[Na+].
What is the InChIKey of sodium;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;hydrate?
The InChIKey is BMSZSJMGNZHKRE-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15NO3.Na.H2O/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18;;/h3-8H,9H2,1-2H3,(H,17,18);;1H2/q;+1;/p-1.
What are the key properties of sodium;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;hydrate?
sodium;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;hydrate has a molecular weight of 297.29 g/mol, XLogP of -2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;hydrate is sourced from PubChem (CID 25102583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).