4-(3-chloroprop-1-enyl)pyridine-2-carboxylic acid

C9H8ClNO2 — CID 169477405

IUPAC4-(3-chloroprop-1-enyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(C=CCCl)ccn1
InChIInChI=1S/C9H8ClNO2/c10-4-1-2-7-3-5-11-8(6-7)9(12)13/h1-3,5-6H,4H2,(H,12,13)
InChIKeyOERNRUNPZPEXHM-UHFFFAOYSA-N
MW197.62 g/mol
LogP2.03
Rot. Bonds3

About 4-(3-chloroprop-1-enyl)pyridine-2-carboxylic acid

4-(3-chloroprop-1-enyl)pyridine-2-carboxylic acid (PubChem CID 169477405) has the molecular formula C9H8ClNO2 and a molecular weight of 197.62 g/mol. Its IUPAC name is 4-(3-chloroprop-1-enyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-chloroprop-1-enyl)pyridine-2-carboxylic acid
PubChem CID169477405
Molecular FormulaC9H8ClNO2
Molecular Weight197.62 g/mol
Exact Mass197.02
IUPAC Name4-(3-chloroprop-1-enyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(C=CCCl)ccn1
InChIInChI=1S/C9H8ClNO2/c10-4-1-2-7-3-5-11-8(6-7)9(12)13/h1-3,5-6H,4H2,(H,12,13)
InChIKeyOERNRUNPZPEXHM-UHFFFAOYSA-N
XLogP2.03
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.62
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-cyanoprop-1-enyl)pyridine-2-carboxylic acid
CID 170799753
4-(3-acetamidoprop-1-enyl)pyridine-2-carboxylic acid
CID 169465521
5-(3-chloroprop-1-enyl)pyridine-2-carboxylic acid
CID 169477398
4-formylpyridine-2-carboxylic acid;hydrochloride
CID 146082186
4-[(E)-3-chloroprop-1-enyl]pyridine
CID 19985704
4-(3-chloroprop-1-enyl)benzoic acid
CID 169477180
5-(3-chloroprop-1-enyl)-2-fluoropyridine-3-carboxylic acid
CID 169477696
5-(3-chloroprop-1-enyl)pyridine-3-carboxylic acid
CID 169477397
4-chloropyridine-2-carboxylic acid;dihydrochloride
CID 174449778
4-[(E)-2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)ethenyl]pyridine-2-carboxylic acid
CID 134296075
4-carbonochloridoylpyridine-2-carboxylic acid
CID 156640763
3-[2-[4-(2-carboxyethenyl)-2-pyridinyl]-4-pyridinyl]prop-2-enoic acid
CID 66811759

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloroprop-1-enyl)pyridine-2-carboxylic acid?
The IUPAC name of 4-(3-chloroprop-1-enyl)pyridine-2-carboxylic acid (CID 169477405) is 4-(3-chloroprop-1-enyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(3-chloroprop-1-enyl)pyridine-2-carboxylic acid?
The canonical SMILES for 4-(3-chloroprop-1-enyl)pyridine-2-carboxylic acid is O=C(O)c1cc(C=CCCl)ccn1.
What is the InChIKey of 4-(3-chloroprop-1-enyl)pyridine-2-carboxylic acid?
The InChIKey is OERNRUNPZPEXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO2/c10-4-1-2-7-3-5-11-8(6-7)9(12)13/h1-3,5-6H,4H2,(H,12,13).
What are the key properties of 4-(3-chloroprop-1-enyl)pyridine-2-carboxylic acid?
4-(3-chloroprop-1-enyl)pyridine-2-carboxylic acid has a molecular weight of 197.62 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloroprop-1-enyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 169477405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).