(Z)-2-(1-methylpyrrol-2-yl)but-2-enedioic acid

C9H9NO4 — CID 44718727

IUPAC(Z)-2-(1-methylpyrrol-2-yl)but-2-enedioic acid
SMILESCn1cccc1/C(=C/C(=O)O)C(=O)O
InChIInChI=1S/C9H9NO4/c1-10-4-2-3-7(10)6(9(13)14)5-8(11)12/h2-5H,1H3,(H,11,12)(H,13,14)/b6-5-
InChIKeyJGWUBGHXUAYAEE-WAYWQWQTSA-N
MW195.17 g/mol
LogP0.58
Rot. Bonds3

About (Z)-2-(1-methylpyrrol-2-yl)but-2-enedioic acid

(Z)-2-(1-methylpyrrol-2-yl)but-2-enedioic acid (PubChem CID 44718727) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is (Z)-2-(1-methylpyrrol-2-yl)but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-(1-methylpyrrol-2-yl)but-2-enedioic acid
PubChem CID44718727
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name(Z)-2-(1-methylpyrrol-2-yl)but-2-enedioic acid
SMILESCn1cccc1/C(=C/C(=O)O)C(=O)O
InChIInChI=1S/C9H9NO4/c1-10-4-2-3-7(10)6(9(13)14)5-8(11)12/h2-5H,1H3,(H,11,12)(H,13,14)/b6-5-
InChIKeyJGWUBGHXUAYAEE-WAYWQWQTSA-N
XLogP0.58
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methylpyrrole-2-carboxylic acid;hydrochloride
CID 69426436
1-methylpyrrole-2-carbonyl fluoride
CID 119090351
1-methylpyrrole-2-carboxamide;hydrochloride
CID 21428931
(E)-3-(1-methylpyrrol-2-yl)-2-thiophen-2-ylprop-2-enoic acid
CID 43350577
2-fluoro-3-(1-methylpyrrol-2-yl)prop-2-enoic acid
CID 79726569
2-(methylamino)-1-(1-methylpyrrol-2-yl)ethanone
CID 82594983
[2-(1-methylpyrrol-2-yl)-2-oxoethyl]phosphonic acid
CID 161197491
2-hydroxy-1,2-bis(1-methylpyrrol-2-yl)ethanone
CID 171976356
phenyl 1-methylpyrrole-2-carboxylate
CID 15354293
1-(1-methylpyrrol-2-yl)pentane-1,3,4-trione
CID 20696797
2,2-dichloro-1-(1-methylpyrrol-2-yl)ethanone
CID 13217321
1-(1-methylpyrrol-2-yl)-2-prop-2-enoxyethanone
CID 62029483

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1-methylpyrrol-2-yl)but-2-enedioic acid?
The IUPAC name of (Z)-2-(1-methylpyrrol-2-yl)but-2-enedioic acid (CID 44718727) is (Z)-2-(1-methylpyrrol-2-yl)but-2-enedioic acid.
What is the SMILES notation for (Z)-2-(1-methylpyrrol-2-yl)but-2-enedioic acid?
The canonical SMILES for (Z)-2-(1-methylpyrrol-2-yl)but-2-enedioic acid is Cn1cccc1/C(=C/C(=O)O)C(=O)O.
What is the InChIKey of (Z)-2-(1-methylpyrrol-2-yl)but-2-enedioic acid?
The InChIKey is JGWUBGHXUAYAEE-WAYWQWQTSA-N. The full InChI is InChI=1S/C9H9NO4/c1-10-4-2-3-7(10)6(9(13)14)5-8(11)12/h2-5H,1H3,(H,11,12)(H,13,14)/b6-5-.
What are the key properties of (Z)-2-(1-methylpyrrol-2-yl)but-2-enedioic acid?
(Z)-2-(1-methylpyrrol-2-yl)but-2-enedioic acid has a molecular weight of 195.17 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1-methylpyrrol-2-yl)but-2-enedioic acid is sourced from PubChem (CID 44718727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).