5-(3-chloroprop-1-enyl)pyridine-2-carboxylic acid

C9H8ClNO2 — CID 169477398

IUPAC5-(3-chloroprop-1-enyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(C=CCCl)cn1
InChIInChI=1S/C9H8ClNO2/c10-5-1-2-7-3-4-8(9(12)13)11-6-7/h1-4,6H,5H2,(H,12,13)
InChIKeyHHKIKNSWQBIWLF-UHFFFAOYSA-N
MW197.62 g/mol
LogP2.03
Rot. Bonds3

About 5-(3-chloroprop-1-enyl)pyridine-2-carboxylic acid

5-(3-chloroprop-1-enyl)pyridine-2-carboxylic acid (PubChem CID 169477398) has the molecular formula C9H8ClNO2 and a molecular weight of 197.62 g/mol. Its IUPAC name is 5-(3-chloroprop-1-enyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-chloroprop-1-enyl)pyridine-2-carboxylic acid
PubChem CID169477398
Molecular FormulaC9H8ClNO2
Molecular Weight197.62 g/mol
Exact Mass197.02
IUPAC Name5-(3-chloroprop-1-enyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(C=CCCl)cn1
InChIInChI=1S/C9H8ClNO2/c10-5-1-2-7-3-4-8(9(12)13)11-6-7/h1-4,6H,5H2,(H,12,13)
InChIKeyHHKIKNSWQBIWLF-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

5-(3-aminoprop-1-enyl)pyridine-2-carboxylic acid
CID 169463626
4-(3-chloroprop-1-enyl)pyridine-2-carboxylic acid
CID 169477405
5-[4-(methylamino)but-1-enyl]pyridine-2-carboxylic acid
CID 170495822
4-(3-chloroprop-1-enyl)benzoic acid
CID 169477180
5-(3-chloroprop-1-enyl)-2-fluoropyridine-3-carboxylic acid
CID 169477696
4-(6-acetyl-3-pyridinyl)but-3-enal
CID 170481951
(E)-3-(6-carbamoyl-3-pyridinyl)prop-2-enoic acid
CID 62958855
3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76978782
2-[4-(3-chloroprop-1-enyl)phenyl]-2-methylpropanoic acid
CID 169478108
3-(6-acetyl-3-pyridinyl)prop-2-enoic acid
CID 169460546
pyridine-2,5-dicarboxylic acid
CID 158970171
5-(3-aminoprop-2-enyl)pyridine-2-carboxylic acid
CID 175399204

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloroprop-1-enyl)pyridine-2-carboxylic acid?
The IUPAC name of 5-(3-chloroprop-1-enyl)pyridine-2-carboxylic acid (CID 169477398) is 5-(3-chloroprop-1-enyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 5-(3-chloroprop-1-enyl)pyridine-2-carboxylic acid?
The canonical SMILES for 5-(3-chloroprop-1-enyl)pyridine-2-carboxylic acid is O=C(O)c1ccc(C=CCCl)cn1.
What is the InChIKey of 5-(3-chloroprop-1-enyl)pyridine-2-carboxylic acid?
The InChIKey is HHKIKNSWQBIWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO2/c10-5-1-2-7-3-4-8(9(12)13)11-6-7/h1-4,6H,5H2,(H,12,13).
What are the key properties of 5-(3-chloroprop-1-enyl)pyridine-2-carboxylic acid?
5-(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 5-(3-chloroprop-1-enyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 169477398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).