(Z)-4-(1-ethylpyrrol-2-yl)-4-hydroxy-2-oxobut-3-enoic acid

C10H11NO4 — CID 45094938

IUPAC(Z)-4-(1-ethylpyrrol-2-yl)-4-hydroxy-2-oxobut-3-enoic acid
SMILESCCn1cccc1/C(O)=C/C(=O)C(=O)O
InChIInChI=1S/C10H11NO4/c1-2-11-5-3-4-7(11)8(12)6-9(13)10(14)15/h3-6,12H,2H2,1H3,(H,14,15)/b8-6-
InChIKeyZDLYBKDSZJKHPL-VURMDHGXSA-N
MW209.20 g/mol
LogP1.06
Rot. Bonds4

About (Z)-4-(1-ethylpyrrol-2-yl)-4-hydroxy-2-oxobut-3-enoic acid

(Z)-4-(1-ethylpyrrol-2-yl)-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 45094938) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is (Z)-4-(1-ethylpyrrol-2-yl)-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-(1-ethylpyrrol-2-yl)-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID45094938
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name(Z)-4-(1-ethylpyrrol-2-yl)-4-hydroxy-2-oxobut-3-enoic acid
SMILESCCn1cccc1/C(O)=C/C(=O)C(=O)O
InChIInChI=1S/C10H11NO4/c1-2-11-5-3-4-7(11)8(12)6-9(13)10(14)15/h3-6,12H,2H2,1H3,(H,14,15)/b8-6-
InChIKeyZDLYBKDSZJKHPL-VURMDHGXSA-N
XLogP1.06
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(1-ethylpyrrol-2-yl)-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-(1-ethylpyrrol-2-yl)-4-hydroxy-2-oxobut-3-enoic acid (CID 45094938) is (Z)-4-(1-ethylpyrrol-2-yl)-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-(1-ethylpyrrol-2-yl)-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-(1-ethylpyrrol-2-yl)-4-hydroxy-2-oxobut-3-enoic acid is CCn1cccc1/C(O)=C/C(=O)C(=O)O.
What is the InChIKey of (Z)-4-(1-ethylpyrrol-2-yl)-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is ZDLYBKDSZJKHPL-VURMDHGXSA-N. The full InChI is InChI=1S/C10H11NO4/c1-2-11-5-3-4-7(11)8(12)6-9(13)10(14)15/h3-6,12H,2H2,1H3,(H,14,15)/b8-6-.
What are the key properties of (Z)-4-(1-ethylpyrrol-2-yl)-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-(1-ethylpyrrol-2-yl)-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 209.20 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(1-ethylpyrrol-2-yl)-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 45094938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).