3-(3-oxobutyl)-1-phenylpyrrole-2,5-dione

C14H13NO3 — CID 72723250

IUPAC3-(3-oxobutyl)-1-phenylpyrrole-2,5-dione
SMILESCC(=O)CCC1=CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C14H13NO3/c1-10(16)7-8-11-9-13(17)15(14(11)18)12-5-3-2-4-6-12/h2-6,9H,7-8H2,1H3
InChIKeyNGKZYYYPVLEQIA-UHFFFAOYSA-N
MW243.26 g/mol
LogP1.86
Rot. Bonds4

About 3-(3-oxobutyl)-1-phenylpyrrole-2,5-dione

3-(3-oxobutyl)-1-phenylpyrrole-2,5-dione (PubChem CID 72723250) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 3-(3-oxobutyl)-1-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-oxobutyl)-1-phenylpyrrole-2,5-dione
PubChem CID72723250
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name3-(3-oxobutyl)-1-phenylpyrrole-2,5-dione
SMILESCC(=O)CCC1=CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C14H13NO3/c1-10(16)7-8-11-9-13(17)15(14(11)18)12-5-3-2-4-6-12/h2-6,9H,7-8H2,1H3
InChIKeyNGKZYYYPVLEQIA-UHFFFAOYSA-N
XLogP1.86
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,5-dioxo-1-phenylpyrrol-3-yl)-2-ethylbut-2-enoic acid
CID 70408221
ethyl 2-[(2,5-dioxo-1-phenylpyrrol-3-yl)methyl]-3-(4-methylphenyl)-3-oxopropanoate
CID 72723115
3-(2,5-dioxo-1-phenylpyrrol-3-yl)-2-methylprop-2-enenitrile
CID 118897163
3-ethyl-1-[4-[[4-(3-ethyl-2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]pyrrole-2,5-dione
CID 67812110
3-[2-methoxyethyl(methyl)amino]-1-phenylpyrrole-2,5-dione
CID 166341887
4-[3-(3-oxobutyl)azulen-1-yl]butan-2-one
CID 23624505
1,5-diphenyl-1,5-diazocane-2,4,6,8-tetrone
CID 155228922
5-(3-oxobutyl)-3,5-diphenyl-1,3-oxazolidine-2,4-dione
CID 102476767
phenol;4-phenylbutan-2-one
CID 160537429
3-(benzenesulfinyl)-1-phenylpyrrole-2,5-dione
CID 11109260
5,6-diacetyl-2-phenylisoindole-1,3-dione;ethane
CID 143934002
5-phenylpentan-2-one
CID 16701

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxobutyl)-1-phenylpyrrole-2,5-dione?
The IUPAC name of 3-(3-oxobutyl)-1-phenylpyrrole-2,5-dione (CID 72723250) is 3-(3-oxobutyl)-1-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3-oxobutyl)-1-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-(3-oxobutyl)-1-phenylpyrrole-2,5-dione is CC(=O)CCC1=CC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of 3-(3-oxobutyl)-1-phenylpyrrole-2,5-dione?
The InChIKey is NGKZYYYPVLEQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c1-10(16)7-8-11-9-13(17)15(14(11)18)12-5-3-2-4-6-12/h2-6,9H,7-8H2,1H3.
What are the key properties of 3-(3-oxobutyl)-1-phenylpyrrole-2,5-dione?
3-(3-oxobutyl)-1-phenylpyrrole-2,5-dione has a molecular weight of 243.26 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxobutyl)-1-phenylpyrrole-2,5-dione is sourced from PubChem (CID 72723250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).