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

C15H18NNaO5 — CID 23677829

IUPACsodium;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;dihydrate
SMILESCc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1.O.O.[Na+]
InChIInChI=1S/C15H15NO3.Na.2H2O/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);;2*1H2/q;+1;;/p-1
InChIKeyQQILXENAYPUNEA-UHFFFAOYSA-M
MW315.30 g/mol
LogP-3.79
Rot. Bonds4

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

sodium;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;dihydrate (PubChem CID 23677829) has the molecular formula C15H18NNaO5 and a molecular weight of 315.30 g/mol. Its IUPAC name is sodium;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;dihydrate.

Molecular Properties

Compound Namesodium;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;dihydrate
PubChem CID23677829
Molecular FormulaC15H18NNaO5
Molecular Weight315.30 g/mol
Exact Mass315.11
IUPAC Namesodium;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;dihydrate
SMILESCc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1.O.O.[Na+]
InChIInChI=1S/C15H15NO3.Na.2H2O/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);;2*1H2/q;+1;;/p-1
InChIKeyQQILXENAYPUNEA-UHFFFAOYSA-M
XLogP-3.79
TPSA125.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 5-3.79
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;dihydrate?
The IUPAC name of sodium;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;dihydrate (CID 23677829) is sodium;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;dihydrate.
What is the SMILES notation for sodium;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;dihydrate?
The canonical SMILES for sodium;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;dihydrate is Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1.O.O.[Na+].
What is the InChIKey of sodium;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;dihydrate?
The InChIKey is QQILXENAYPUNEA-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15NO3.Na.2H2O/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);;2*1H2/q;+1;;/p-1.
What are the key properties of sodium;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;dihydrate?
sodium;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;dihydrate has a molecular weight of 315.30 g/mol, XLogP of -3.79, 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;dihydrate is sourced from PubChem (CID 23677829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).