2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid

C9H9NO4 — CID 57269389

IUPAC2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid
SMILESC=C(CN1C(=O)C=C(C)C1=O)C(=O)O
InChIInChI=1S/C9H9NO4/c1-5-3-7(11)10(8(5)12)4-6(2)9(13)14/h3H,2,4H2,1H3,(H,13,14)
InChIKeyKBYFCMQPDSCHEM-UHFFFAOYSA-N
MW195.17 g/mol
LogP-0.06
Rot. Bonds3

About 2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid

2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid (PubChem CID 57269389) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is 2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid
PubChem CID57269389
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid
SMILESC=C(CN1C(=O)C=C(C)C1=O)C(=O)O
InChIInChI=1S/C9H9NO4/c1-5-3-7(11)10(8(5)12)4-6(2)9(13)14/h3H,2,4H2,1H3,(H,13,14)
InChIKeyKBYFCMQPDSCHEM-UHFFFAOYSA-N
XLogP-0.06
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dimethyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanoic acid
CID 2202857
1-Methyl-2,5-dihydropyrrole-3-carboxylic acid
CID 15125940
3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-2,2-dimethylpropanoic acid
CID 115427578
1-(tert-Butoxycarbonyl)-2,5-dihydro-1H-pyrrole-3-carboxylic acid
CID 125506598
3-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)-2-fluoropropanoic acid
CID 167333148
2-Fluoro-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate
CID 167333244
2-Fluoro-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid
CID 167333245
4-(3-Methyl-2,5-dioxopyrrol-1-yl)butanoic acid
CID 24873638
2,5-Dioxo-1-propylpyrrole-3-carboxylic acid
CID 176472528
2,5-Dihydropyrrole-1,3-dicarboxylic acid
CID 18463030
3-[3-[(2,5-Dioxopyrrol-1-yl)methyl]-2,5-dioxopyrrol-1-yl]propanoic acid
CID 20977533
3-(3-Methyl-2,5-dioxopyrrol-1-yl)propanoic acid
CID 43345956

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid (CID 57269389) is 2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid is C=C(CN1C(=O)C=C(C)C1=O)C(=O)O.
What is the InChIKey of 2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid?
The InChIKey is KBYFCMQPDSCHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c1-5-3-7(11)10(8(5)12)4-6(2)9(13)14/h3H,2,4H2,1H3,(H,13,14).
What are the key properties of 2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid?
2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid has a molecular weight of 195.17 g/mol, XLogP of -0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid is sourced from PubChem (CID 57269389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).