(3-methyl-2,5-dioxopyrrol-1-yl)methyl acetate

C8H9NO4 — CID 23273701

IUPAC(3-methyl-2,5-dioxopyrrol-1-yl)methyl acetate
SMILESCC(=O)OCN1C(=O)C=C(C)C1=O
InChIInChI=1S/C8H9NO4/c1-5-3-7(11)9(8(5)12)4-13-6(2)10/h3H,4H2,1-2H3
InChIKeyAIHQWRZIOISYEV-UHFFFAOYSA-N
MW183.16 g/mol
LogP-0.18
Rot. Bonds2

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

(3-methyl-2,5-dioxopyrrol-1-yl)methyl acetate (PubChem CID 23273701) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is (3-methyl-2,5-dioxopyrrol-1-yl)methyl acetate.

Molecular Properties

Compound Name(3-methyl-2,5-dioxopyrrol-1-yl)methyl acetate
PubChem CID23273701
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name(3-methyl-2,5-dioxopyrrol-1-yl)methyl acetate
SMILESCC(=O)OCN1C(=O)C=C(C)C1=O
InChIInChI=1S/C8H9NO4/c1-5-3-7(11)9(8(5)12)4-13-6(2)10/h3H,4H2,1-2H3
InChIKeyAIHQWRZIOISYEV-UHFFFAOYSA-N
XLogP-0.18
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 5-0.18
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

(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl propionate
CID 227681
tert-butyl 4-methyl-5-oxo-2H-pyrrole-1-carboxylate
CID 11116988
tert-butyl 3-methyl-5-oxo-2H-pyrrole-1-carboxylate
CID 10921484
(3,4-dimethyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl acetate
CID 23273873
1H-Pyrrole-1-propanoic acid, 2,5-dihydro-2,5-dioxo-, methyl ester
CID 11571913
(2,5-Dioxopyrrol-1-yl)methyl acetate;3-methylpyrrole-2,5-dione
CID 18954896
(2,5-Dioxopyrrol-1-yl)methyl 2-methylprop-2-enoate
CID 19762154
1-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)ethyl 2-methylprop-2-enoate
CID 20459251
(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)methyl 2-methylprop-2-enoate
CID 23550167
Methyl 2-(3-methyl-2,5-dioxopyrrol-1-yl)acetate
CID 43346040
1-(3-Methoxypropyl)-3-methylpyrrole-2,5-dione
CID 43346056
(2,5-Dioxopyrrol-1-yl)methyl 2-methylpropanoate
CID 53900897

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2,5-dioxopyrrol-1-yl)methyl acetate?
The IUPAC name of (3-methyl-2,5-dioxopyrrol-1-yl)methyl acetate (CID 23273701) is (3-methyl-2,5-dioxopyrrol-1-yl)methyl acetate.
What is the SMILES notation for (3-methyl-2,5-dioxopyrrol-1-yl)methyl acetate?
The canonical SMILES for (3-methyl-2,5-dioxopyrrol-1-yl)methyl acetate is CC(=O)OCN1C(=O)C=C(C)C1=O.
What is the InChIKey of (3-methyl-2,5-dioxopyrrol-1-yl)methyl acetate?
The InChIKey is AIHQWRZIOISYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c1-5-3-7(11)9(8(5)12)4-13-6(2)10/h3H,4H2,1-2H3.
What are the key properties of (3-methyl-2,5-dioxopyrrol-1-yl)methyl acetate?
(3-methyl-2,5-dioxopyrrol-1-yl)methyl acetate has a molecular weight of 183.16 g/mol, XLogP of -0.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2,5-dioxopyrrol-1-yl)methyl acetate is sourced from PubChem (CID 23273701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).