(E)-4-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-enoic acid

C9H9NO4 — CID 130533020

IUPAC(E)-4-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-enoic acid
SMILESCC1=CC(=O)N(C/C=C/C(=O)O)C1=O
InChIInChI=1S/C9H9NO4/c1-6-5-7(11)10(9(6)14)4-2-3-8(12)13/h2-3,5H,4H2,1H3,(H,12,13)/b3-2+
InChIKeyHWWAAQWVDKMOQX-NSCUHMNNSA-N
MW195.17 g/mol
LogP-0.06
Rot. Bonds3

About (E)-4-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-enoic acid

(E)-4-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-enoic acid (PubChem CID 130533020) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is (E)-4-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-enoic acid
PubChem CID130533020
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name(E)-4-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-enoic acid
SMILESCC1=CC(=O)N(C/C=C/C(=O)O)C1=O
InChIInChI=1S/C9H9NO4/c1-6-5-7(11)10(9(6)14)4-2-3-8(12)13/h2-3,5H,4H2,1H3,(H,12,13)/b3-2+
InChIKeyHWWAAQWVDKMOQX-NSCUHMNNSA-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

N,N-Diethylmaleamic acid
CID 1678749
2-Fluoro-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid
CID 167333245
(2Z)-3-(Dipropylcarbamoyl)prop-2-enoic acid
CID 45022777
2,5-Dioxo-1-propylpyrrole-3-carboxylic acid
CID 176472528
4-[Bis(2-methylpropyl)amino]-4-oxobut-2-enoic acid
CID 244594
(E)-4-(diethylamino)-4-oxobut-2-enoic acid
CID 1678751
4-(Diethylamino)-4-oxobut-2-enoic acid
CID 3628249
4-(Dipropylamino)-4-oxobut-2-enoic acid
CID 5035858
(Z)-4-[bis(2-methylpropyl)amino]-4-oxobut-2-enoic acid
CID 5356377
(E)-4-[bis(2-methylpropyl)amino]-4-oxobut-2-enoic acid
CID 6013135
(E)-4-(dipropylamino)-4-oxobut-2-enoic acid
CID 6254161
2-hydroxy-4-methyl-1-prop-2-enyl-2H-pyrrol-5-one
CID 10942654

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-enoic acid?
The IUPAC name of (E)-4-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-enoic acid (CID 130533020) is (E)-4-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-enoic acid is CC1=CC(=O)N(C/C=C/C(=O)O)C1=O.
What is the InChIKey of (E)-4-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-enoic acid?
The InChIKey is HWWAAQWVDKMOQX-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H9NO4/c1-6-5-7(11)10(9(6)14)4-2-3-8(12)13/h2-3,5H,4H2,1H3,(H,12,13)/b3-2+.
What are the key properties of (E)-4-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-enoic acid?
(E)-4-(3-methyl-2,5-dioxopyrrol-1-yl)but-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 (E)-4-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-enoic acid is sourced from PubChem (CID 130533020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).