2-[1-(4-methylbenzoyl)pyrrol-2-yl]acetic acid;dihydrate

C14H17NO5 — CID 141236933

IUPAC2-[1-(4-methylbenzoyl)pyrrol-2-yl]acetic acid;dihydrate
SMILESCc1ccc(C(=O)n2cccc2CC(=O)O)cc1.O.O
InChIInChI=1S/C14H13NO3.2H2O/c1-10-4-6-11(7-5-10)14(18)15-8-2-3-12(15)9-13(16)17;;/h2-8H,9H2,1H3,(H,16,17);2*1H2
InChIKeyOXSJDVHCVIGKGD-UHFFFAOYSA-N
MW279.29 g/mol
LogP0.46
Rot. Bonds3

About 2-[1-(4-methylbenzoyl)pyrrol-2-yl]acetic acid;dihydrate

2-[1-(4-methylbenzoyl)pyrrol-2-yl]acetic acid;dihydrate (PubChem CID 141236933) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 2-[1-(4-methylbenzoyl)pyrrol-2-yl]acetic acid;dihydrate.

Molecular Properties

Compound Name2-[1-(4-methylbenzoyl)pyrrol-2-yl]acetic acid;dihydrate
PubChem CID141236933
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name2-[1-(4-methylbenzoyl)pyrrol-2-yl]acetic acid;dihydrate
SMILESCc1ccc(C(=O)n2cccc2CC(=O)O)cc1.O.O
InChIInChI=1S/C14H13NO3.2H2O/c1-10-4-6-11(7-5-10)14(18)15-8-2-3-12(15)9-13(16)17;;/h2-8H,9H2,1H3,(H,16,17);2*1H2
InChIKeyOXSJDVHCVIGKGD-UHFFFAOYSA-N
XLogP0.46
TPSA122.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylbenzoyl)pyrrol-2-yl]acetic acid;dihydrate?
The IUPAC name of 2-[1-(4-methylbenzoyl)pyrrol-2-yl]acetic acid;dihydrate (CID 141236933) is 2-[1-(4-methylbenzoyl)pyrrol-2-yl]acetic acid;dihydrate.
What is the SMILES notation for 2-[1-(4-methylbenzoyl)pyrrol-2-yl]acetic acid;dihydrate?
The canonical SMILES for 2-[1-(4-methylbenzoyl)pyrrol-2-yl]acetic acid;dihydrate is Cc1ccc(C(=O)n2cccc2CC(=O)O)cc1.O.O.
What is the InChIKey of 2-[1-(4-methylbenzoyl)pyrrol-2-yl]acetic acid;dihydrate?
The InChIKey is OXSJDVHCVIGKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3.2H2O/c1-10-4-6-11(7-5-10)14(18)15-8-2-3-12(15)9-13(16)17;;/h2-8H,9H2,1H3,(H,16,17);2*1H2.
What are the key properties of 2-[1-(4-methylbenzoyl)pyrrol-2-yl]acetic acid;dihydrate?
2-[1-(4-methylbenzoyl)pyrrol-2-yl]acetic acid;dihydrate has a molecular weight of 279.29 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylbenzoyl)pyrrol-2-yl]acetic acid;dihydrate is sourced from PubChem (CID 141236933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).