4-(4-methyl-2,5-dioxopyrrol-3-yl)benzoic acid

C12H9NO4 — CID 67718041

IUPAC4-(4-methyl-2,5-dioxopyrrol-3-yl)benzoic acid
SMILESCC1=C(c2ccc(C(=O)O)cc2)C(=O)NC1=O
InChIInChI=1S/C12H9NO4/c1-6-9(11(15)13-10(6)14)7-2-4-8(5-3-7)12(16)17/h2-5H,1H3,(H,16,17)(H,13,14,15)
InChIKeyYCMIAZZJMWRLIQ-UHFFFAOYSA-N
MW231.21 g/mol
LogP0.81
Rot. Bonds2

About 4-(4-methyl-2,5-dioxopyrrol-3-yl)benzoic acid

4-(4-methyl-2,5-dioxopyrrol-3-yl)benzoic acid (PubChem CID 67718041) has the molecular formula C12H9NO4 and a molecular weight of 231.21 g/mol. Its IUPAC name is 4-(4-methyl-2,5-dioxopyrrol-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(4-methyl-2,5-dioxopyrrol-3-yl)benzoic acid
PubChem CID67718041
Molecular FormulaC12H9NO4
Molecular Weight231.21 g/mol
Exact Mass231.05
IUPAC Name4-(4-methyl-2,5-dioxopyrrol-3-yl)benzoic acid
SMILESCC1=C(c2ccc(C(=O)O)cc2)C(=O)NC1=O
InChIInChI=1S/C12H9NO4/c1-6-9(11(15)13-10(6)14)7-2-4-8(5-3-7)12(16)17/h2-5H,1H3,(H,16,17)(H,13,14,15)
InChIKeyYCMIAZZJMWRLIQ-UHFFFAOYSA-N
XLogP0.81
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

sodium 4-methylbenzoic acid
CID 164511663
4-(4-carboxyphenyl)benzoic acid;pyrrole-2,5-dione
CID 175586652
alumane;4-methylbenzoic acid
CID 173230362
CID 158355468
CID 158355468
indigane;4-methylbenzoic acid
CID 173230327
silver;terephthalic acid;zinc
CID 88512761
terephthalic acid
CID 160582437
cobalt;methane;4-methylbenzoic acid;terephthalic acid;1,4-xylene
CID 158793119
acetic acid;4-methylbenzoic acid
CID 68925030
acetic acid;terephthalic acid
CID 158530154
sodium;hydride;4-phenylbenzoic acid
CID 173392993
benzoic acid;4-methylbenzoic acid
CID 71272637

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-2,5-dioxopyrrol-3-yl)benzoic acid?
The IUPAC name of 4-(4-methyl-2,5-dioxopyrrol-3-yl)benzoic acid (CID 67718041) is 4-(4-methyl-2,5-dioxopyrrol-3-yl)benzoic acid.
What is the SMILES notation for 4-(4-methyl-2,5-dioxopyrrol-3-yl)benzoic acid?
The canonical SMILES for 4-(4-methyl-2,5-dioxopyrrol-3-yl)benzoic acid is CC1=C(c2ccc(C(=O)O)cc2)C(=O)NC1=O.
What is the InChIKey of 4-(4-methyl-2,5-dioxopyrrol-3-yl)benzoic acid?
The InChIKey is YCMIAZZJMWRLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4/c1-6-9(11(15)13-10(6)14)7-2-4-8(5-3-7)12(16)17/h2-5H,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 4-(4-methyl-2,5-dioxopyrrol-3-yl)benzoic acid?
4-(4-methyl-2,5-dioxopyrrol-3-yl)benzoic acid has a molecular weight of 231.21 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-2,5-dioxopyrrol-3-yl)benzoic acid is sourced from PubChem (CID 67718041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).