(Z)-2-[4-(1-methyl-2H-pyridin-2-yl)phenyl]but-2-enedioic acid

C16H15NO4 — CID 175959718

IUPAC(Z)-2-[4-(1-methyl-2H-pyridin-2-yl)phenyl]but-2-enedioic acid
SMILESCN1C=CC=CC1c1ccc(/C(=C/C(=O)O)C(=O)O)cc1
InChIInChI=1S/C16H15NO4/c1-17-9-3-2-4-14(17)12-7-5-11(6-8-12)13(16(20)21)10-15(18)19/h2-10,14H,1H3,(H,18,19)(H,20,21)/b13-10-
InChIKeyBIWAIYAROUBBJQ-RAXLEYEMSA-N
MW285.30 g/mol
LogP2.30
Rot. Bonds4

About (Z)-2-[4-(1-methyl-2H-pyridin-2-yl)phenyl]but-2-enedioic acid

(Z)-2-[4-(1-methyl-2H-pyridin-2-yl)phenyl]but-2-enedioic acid (PubChem CID 175959718) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is (Z)-2-[4-(1-methyl-2H-pyridin-2-yl)phenyl]but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-[4-(1-methyl-2H-pyridin-2-yl)phenyl]but-2-enedioic acid
PubChem CID175959718
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name(Z)-2-[4-(1-methyl-2H-pyridin-2-yl)phenyl]but-2-enedioic acid
SMILESCN1C=CC=CC1c1ccc(/C(=C/C(=O)O)C(=O)O)cc1
InChIInChI=1S/C16H15NO4/c1-17-9-3-2-4-14(17)12-7-5-11(6-8-12)13(16(20)21)10-15(18)19/h2-10,14H,1H3,(H,18,19)(H,20,21)/b13-10-
InChIKeyBIWAIYAROUBBJQ-RAXLEYEMSA-N
XLogP2.30
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.30
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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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(1-methyl-2H-pyridin-2-yl)phenyl]but-2-enedioic acid?
The IUPAC name of (Z)-2-[4-(1-methyl-2H-pyridin-2-yl)phenyl]but-2-enedioic acid (CID 175959718) is (Z)-2-[4-(1-methyl-2H-pyridin-2-yl)phenyl]but-2-enedioic acid.
What is the SMILES notation for (Z)-2-[4-(1-methyl-2H-pyridin-2-yl)phenyl]but-2-enedioic acid?
The canonical SMILES for (Z)-2-[4-(1-methyl-2H-pyridin-2-yl)phenyl]but-2-enedioic acid is CN1C=CC=CC1c1ccc(/C(=C/C(=O)O)C(=O)O)cc1.
What is the InChIKey of (Z)-2-[4-(1-methyl-2H-pyridin-2-yl)phenyl]but-2-enedioic acid?
The InChIKey is BIWAIYAROUBBJQ-RAXLEYEMSA-N. The full InChI is InChI=1S/C16H15NO4/c1-17-9-3-2-4-14(17)12-7-5-11(6-8-12)13(16(20)21)10-15(18)19/h2-10,14H,1H3,(H,18,19)(H,20,21)/b13-10-.
What are the key properties of (Z)-2-[4-(1-methyl-2H-pyridin-2-yl)phenyl]but-2-enedioic acid?
(Z)-2-[4-(1-methyl-2H-pyridin-2-yl)phenyl]but-2-enedioic acid has a molecular weight of 285.30 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-(1-methyl-2H-pyridin-2-yl)phenyl]but-2-enedioic acid is sourced from PubChem (CID 175959718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).