4-(3-methyl-2,5-dioxopyrrol-1-yl)benzoate

C12H8NO4- — CID 26580205

IUPAC4-(3-methyl-2,5-dioxopyrrol-1-yl)benzoate
SMILESCC1=CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O
InChIInChI=1S/C12H9NO4/c1-7-6-10(14)13(11(7)15)9-4-2-8(3-5-9)12(16)17/h2-6H,1H3,(H,16,17)/p-1
InChIKeyKMCMXICWYKCOCL-UHFFFAOYSA-M
MW230.20 g/mol
LogP-0.13
Rot. Bonds2

About 4-(3-methyl-2,5-dioxopyrrol-1-yl)benzoate

4-(3-methyl-2,5-dioxopyrrol-1-yl)benzoate (PubChem CID 26580205) has the molecular formula C12H8NO4- and a molecular weight of 230.20 g/mol. Its IUPAC name is 4-(3-methyl-2,5-dioxopyrrol-1-yl)benzoate.

Molecular Properties

Compound Name4-(3-methyl-2,5-dioxopyrrol-1-yl)benzoate
PubChem CID26580205
Molecular FormulaC12H8NO4-
Molecular Weight230.20 g/mol
Exact Mass230.05
IUPAC Name4-(3-methyl-2,5-dioxopyrrol-1-yl)benzoate
SMILESCC1=CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O
InChIInChI=1S/C12H9NO4/c1-7-6-10(14)13(11(7)15)9-4-2-8(3-5-9)12(16)17/h2-6H,1H3,(H,16,17)/p-1
InChIKeyKMCMXICWYKCOCL-UHFFFAOYSA-M
XLogP-0.13
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.20
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-(4-prop-1-en-2-ylphenyl)pyrrole-2,5-dione
CID 20545219
dimethyltin(2+);bis(4-(2,5-dioxopyrrol-1-yl)benzoate)
CID 25242597
1-[4-(dimethylamino)phenyl]-3-methylpyrrole-2,5-dione
CID 43617146
3-(3-methyl-2,5-dioxopyrrol-1-yl)benzamide
CID 113224926
4-(3-methyl-2,5-dioxopyrrol-1-yl)benzene-1,2-dicarbonitrile
CID 114001948
5-(3-methyl-2,5-dioxopyrrol-1-yl)-2-nitrobenzoic acid
CID 57215929
1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylpyrrole-2,5-dione
CID 21321064
3-methyl-1-[4-[[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]-(4-phenylphenyl)methyl]phenyl]pyrrole-2,5-dione
CID 155460051
2-chloro-4-(3-methyl-2,5-dioxopyrrol-1-yl)benzonitrile
CID 43237080
3-methyl-1-[4-[4-[3-[4-[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenoxy]phenyl]propyl]phenoxy]phenyl]pyrrole-2,5-dione
CID 158317296
4-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 7829632
1-(2,3-dihydro-1H-inden-5-yl)-3-methylpyrrole-2,5-dione
CID 43236256

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-2,5-dioxopyrrol-1-yl)benzoate?
The IUPAC name of 4-(3-methyl-2,5-dioxopyrrol-1-yl)benzoate (CID 26580205) is 4-(3-methyl-2,5-dioxopyrrol-1-yl)benzoate.
What is the SMILES notation for 4-(3-methyl-2,5-dioxopyrrol-1-yl)benzoate?
The canonical SMILES for 4-(3-methyl-2,5-dioxopyrrol-1-yl)benzoate is CC1=CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O.
What is the InChIKey of 4-(3-methyl-2,5-dioxopyrrol-1-yl)benzoate?
The InChIKey is KMCMXICWYKCOCL-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H9NO4/c1-7-6-10(14)13(11(7)15)9-4-2-8(3-5-9)12(16)17/h2-6H,1H3,(H,16,17)/p-1.
What are the key properties of 4-(3-methyl-2,5-dioxopyrrol-1-yl)benzoate?
4-(3-methyl-2,5-dioxopyrrol-1-yl)benzoate has a molecular weight of 230.20 g/mol, XLogP of -0.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-2,5-dioxopyrrol-1-yl)benzoate is sourced from PubChem (CID 26580205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).