(Z)-4-(6-oxo-1H-pyridin-2-yl)but-2-enoic acid

C9H9NO3 — CID 54610516

IUPAC(Z)-4-(6-oxo-1H-pyridin-2-yl)but-2-enoic acid
SMILESO=C(O)/C=C\Cc1cccc(=O)[nH]1
InChIInChI=1S/C9H9NO3/c11-8-5-1-3-7(10-8)4-2-6-9(12)13/h1-3,5-6H,4H2,(H,10,11)(H,12,13)/b6-2-
InChIKeyNBDBVFGCQSKVCS-KXFIGUGUSA-N
MW179.17 g/mol
LogP0.56
Rot. Bonds3

About (Z)-4-(6-oxo-1H-pyridin-2-yl)but-2-enoic acid

(Z)-4-(6-oxo-1H-pyridin-2-yl)but-2-enoic acid (PubChem CID 54610516) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is (Z)-4-(6-oxo-1H-pyridin-2-yl)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(6-oxo-1H-pyridin-2-yl)but-2-enoic acid
PubChem CID54610516
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name(Z)-4-(6-oxo-1H-pyridin-2-yl)but-2-enoic acid
SMILESO=C(O)/C=C\Cc1cccc(=O)[nH]1
InChIInChI=1S/C9H9NO3/c11-8-5-1-3-7(10-8)4-2-6-9(12)13/h1-3,5-6H,4H2,(H,10,11)(H,12,13)/b6-2-
InChIKeyNBDBVFGCQSKVCS-KXFIGUGUSA-N
XLogP0.56
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 123757955
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CID 144523293
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CID 170847915
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CID 54688856
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CID 70435479
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CID 83764679
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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(6-oxo-1H-pyridin-2-yl)but-2-enoic acid?
The IUPAC name of (Z)-4-(6-oxo-1H-pyridin-2-yl)but-2-enoic acid (CID 54610516) is (Z)-4-(6-oxo-1H-pyridin-2-yl)but-2-enoic acid.
What is the SMILES notation for (Z)-4-(6-oxo-1H-pyridin-2-yl)but-2-enoic acid?
The canonical SMILES for (Z)-4-(6-oxo-1H-pyridin-2-yl)but-2-enoic acid is O=C(O)/C=C\Cc1cccc(=O)[nH]1.
What is the InChIKey of (Z)-4-(6-oxo-1H-pyridin-2-yl)but-2-enoic acid?
The InChIKey is NBDBVFGCQSKVCS-KXFIGUGUSA-N. The full InChI is InChI=1S/C9H9NO3/c11-8-5-1-3-7(10-8)4-2-6-9(12)13/h1-3,5-6H,4H2,(H,10,11)(H,12,13)/b6-2-.
What are the key properties of (Z)-4-(6-oxo-1H-pyridin-2-yl)but-2-enoic acid?
(Z)-4-(6-oxo-1H-pyridin-2-yl)but-2-enoic acid has a molecular weight of 179.17 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(6-oxo-1H-pyridin-2-yl)but-2-enoic acid is sourced from PubChem (CID 54610516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).