4-[(E)-2-carboxyethenyl]pyridine-3-carboxylic acid

C9H7NO4 — CID 131232837

IUPAC4-[(E)-2-carboxyethenyl]pyridine-3-carboxylic acid
SMILESO=C(O)/C=C/c1ccncc1C(=O)O
InChIInChI=1S/C9H7NO4/c11-8(12)2-1-6-3-4-10-5-7(6)9(13)14/h1-5H,(H,11,12)(H,13,14)/b2-1+
InChIKeyVCSYLHGFKHQLGN-OWOJBTEDSA-N
MW193.16 g/mol
LogP0.88
Rot. Bonds3

About 4-[(E)-2-carboxyethenyl]pyridine-3-carboxylic acid

4-[(E)-2-carboxyethenyl]pyridine-3-carboxylic acid (PubChem CID 131232837) has the molecular formula C9H7NO4 and a molecular weight of 193.16 g/mol. Its IUPAC name is 4-[(E)-2-carboxyethenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(E)-2-carboxyethenyl]pyridine-3-carboxylic acid
PubChem CID131232837
Molecular FormulaC9H7NO4
Molecular Weight193.16 g/mol
Exact Mass193.04
IUPAC Name4-[(E)-2-carboxyethenyl]pyridine-3-carboxylic acid
SMILESO=C(O)/C=C/c1ccncc1C(=O)O
InChIInChI=1S/C9H7NO4/c11-8(12)2-1-6-3-4-10-5-7(6)9(13)14/h1-5H,(H,11,12)(H,13,14)/b2-1+
InChIKeyVCSYLHGFKHQLGN-OWOJBTEDSA-N
XLogP0.88
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 50.88
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

(E)-3-[4-(piperidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 66472882
3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 169460692
3-[4-(morpholine-4-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 77135309
(E)-3-isoquinolin-8-ylprop-2-enoic acid
CID 82580096
pyridine-3,4-dicarboxylic acid;dihydrochloride
CID 70421739
3-[4-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77115104
(E)-3-[4-(3,4-dihydroxypyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 106673598
4-fluoropyridine-3-carboxylic acid
CID 2762936
4-iodopyridine-3-carboxylic acid
CID 818279
3-[4-(1,2-oxazol-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77135373
3-[4-(2-methylbutan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77135282
(E)-3-[4-(thiadiazol-5-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 114913989

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-carboxyethenyl]pyridine-3-carboxylic acid?
The IUPAC name of 4-[(E)-2-carboxyethenyl]pyridine-3-carboxylic acid (CID 131232837) is 4-[(E)-2-carboxyethenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[(E)-2-carboxyethenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[(E)-2-carboxyethenyl]pyridine-3-carboxylic acid is O=C(O)/C=C/c1ccncc1C(=O)O.
What is the InChIKey of 4-[(E)-2-carboxyethenyl]pyridine-3-carboxylic acid?
The InChIKey is VCSYLHGFKHQLGN-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H7NO4/c11-8(12)2-1-6-3-4-10-5-7(6)9(13)14/h1-5H,(H,11,12)(H,13,14)/b2-1+.
What are the key properties of 4-[(E)-2-carboxyethenyl]pyridine-3-carboxylic acid?
4-[(E)-2-carboxyethenyl]pyridine-3-carboxylic acid has a molecular weight of 193.16 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-carboxyethenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 131232837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).