sodium;2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetate;dihydrate

C15H17ClNNaO5 — CID 23663418

IUPACsodium;2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetate;dihydrate
SMILESCc1cc(CC(=O)[O-])n(C)c1C(=O)c1ccc(Cl)cc1.O.O.[Na+]
InChIInChI=1S/C15H14ClNO3.Na.2H2O/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10;;;/h3-7H,8H2,1-2H3,(H,18,19);;2*1H2/q;+1;;/p-1
InChIKeyZJXLSCXDGPDZOL-UHFFFAOYSA-M
MW349.75 g/mol
LogP-3.14
Rot. Bonds4

About sodium;2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetate;dihydrate

sodium;2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetate;dihydrate (PubChem CID 23663418) has the molecular formula C15H17ClNNaO5 and a molecular weight of 349.75 g/mol. Its IUPAC name is sodium;2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetate;dihydrate.

Molecular Properties

Compound Namesodium;2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetate;dihydrate
PubChem CID23663418
Molecular FormulaC15H17ClNNaO5
Molecular Weight349.75 g/mol
Exact Mass349.07
IUPAC Namesodium;2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetate;dihydrate
SMILESCc1cc(CC(=O)[O-])n(C)c1C(=O)c1ccc(Cl)cc1.O.O.[Na+]
InChIInChI=1S/C15H14ClNO3.Na.2H2O/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10;;;/h3-7H,8H2,1-2H3,(H,18,19);;2*1H2/q;+1;;/p-1
InChIKeyZJXLSCXDGPDZOL-UHFFFAOYSA-M
XLogP-3.14
TPSA125.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.75
LogP ≤ 5-3.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium;2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetate;dihydrate?
The IUPAC name of sodium;2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetate;dihydrate (CID 23663418) is sodium;2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetate;dihydrate.
What is the SMILES notation for sodium;2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetate;dihydrate?
The canonical SMILES for sodium;2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetate;dihydrate is Cc1cc(CC(=O)[O-])n(C)c1C(=O)c1ccc(Cl)cc1.O.O.[Na+].
What is the InChIKey of sodium;2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetate;dihydrate?
The InChIKey is ZJXLSCXDGPDZOL-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14ClNO3.Na.2H2O/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10;;;/h3-7H,8H2,1-2H3,(H,18,19);;2*1H2/q;+1;;/p-1.
What are the key properties of sodium;2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetate;dihydrate?
sodium;2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetate;dihydrate has a molecular weight of 349.75 g/mol, XLogP of -3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetate;dihydrate is sourced from PubChem (CID 23663418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).