(2E)-2-[(2,4-dimethyl-3H-pyrrol-5-yl)methylidene]but-3-enoic acid

C11H13NO2 — CID 88914430

IUPAC(2E)-2-[(2,4-dimethyl-3H-pyrrol-5-yl)methylidene]but-3-enoic acid
SMILESC=C/C(=C\C1=C(C)CC(C)=N1)C(=O)O
InChIInChI=1S/C11H13NO2/c1-4-9(11(13)14)6-10-7(2)5-8(3)12-10/h4,6H,1,5H2,2-3H3,(H,13,14)/b9-6+
InChIKeyGYVPFMZMDONNOO-RMKNXTFCSA-N
MW191.23 g/mol
LogP2.32
Rot. Bonds3

About (2E)-2-[(2,4-dimethyl-3H-pyrrol-5-yl)methylidene]but-3-enoic acid

(2E)-2-[(2,4-dimethyl-3H-pyrrol-5-yl)methylidene]but-3-enoic acid (PubChem CID 88914430) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is (2E)-2-[(2,4-dimethyl-3H-pyrrol-5-yl)methylidene]but-3-enoic acid.

Molecular Properties

Compound Name(2E)-2-[(2,4-dimethyl-3H-pyrrol-5-yl)methylidene]but-3-enoic acid
PubChem CID88914430
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name(2E)-2-[(2,4-dimethyl-3H-pyrrol-5-yl)methylidene]but-3-enoic acid
SMILESC=C/C(=C\C1=C(C)CC(C)=N1)C(=O)O
InChIInChI=1S/C11H13NO2/c1-4-9(11(13)14)6-10-7(2)5-8(3)12-10/h4,6H,1,5H2,2-3H3,(H,13,14)/b9-6+
InChIKeyGYVPFMZMDONNOO-RMKNXTFCSA-N
XLogP2.32
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2,4-dimethyl-3H-pyrrol-5-yl)methylidene]but-3-enoic acid?
The IUPAC name of (2E)-2-[(2,4-dimethyl-3H-pyrrol-5-yl)methylidene]but-3-enoic acid (CID 88914430) is (2E)-2-[(2,4-dimethyl-3H-pyrrol-5-yl)methylidene]but-3-enoic acid.
What is the SMILES notation for (2E)-2-[(2,4-dimethyl-3H-pyrrol-5-yl)methylidene]but-3-enoic acid?
The canonical SMILES for (2E)-2-[(2,4-dimethyl-3H-pyrrol-5-yl)methylidene]but-3-enoic acid is C=C/C(=C\C1=C(C)CC(C)=N1)C(=O)O.
What is the InChIKey of (2E)-2-[(2,4-dimethyl-3H-pyrrol-5-yl)methylidene]but-3-enoic acid?
The InChIKey is GYVPFMZMDONNOO-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H13NO2/c1-4-9(11(13)14)6-10-7(2)5-8(3)12-10/h4,6H,1,5H2,2-3H3,(H,13,14)/b9-6+.
What are the key properties of (2E)-2-[(2,4-dimethyl-3H-pyrrol-5-yl)methylidene]but-3-enoic acid?
(2E)-2-[(2,4-dimethyl-3H-pyrrol-5-yl)methylidene]but-3-enoic acid has a molecular weight of 191.23 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2,4-dimethyl-3H-pyrrol-5-yl)methylidene]but-3-enoic acid is sourced from PubChem (CID 88914430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).