3-(3,6-dihydro-2H-pyridine-1-carbonyl)benzoic acid

C13H13NO3 — CID 114412273

IUPAC3-(3,6-dihydro-2H-pyridine-1-carbonyl)benzoic acid
SMILESO=C(O)c1cccc(C(=O)N2CC=CCC2)c1
InChIInChI=1S/C13H13NO3/c15-12(14-7-2-1-3-8-14)10-5-4-6-11(9-10)13(16)17/h1-2,4-6,9H,3,7-8H2,(H,16,17)
InChIKeyPLFLOXYPJZUSEB-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.79
Rot. Bonds2

About 3-(3,6-dihydro-2H-pyridine-1-carbonyl)benzoic acid

3-(3,6-dihydro-2H-pyridine-1-carbonyl)benzoic acid (PubChem CID 114412273) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-(3,6-dihydro-2H-pyridine-1-carbonyl)benzoic acid.

Molecular Properties

Compound Name3-(3,6-dihydro-2H-pyridine-1-carbonyl)benzoic acid
PubChem CID114412273
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name3-(3,6-dihydro-2H-pyridine-1-carbonyl)benzoic acid
SMILESO=C(O)c1cccc(C(=O)N2CC=CCC2)c1
InChIInChI=1S/C13H13NO3/c15-12(14-7-2-1-3-8-14)10-5-4-6-11(9-10)13(16)17/h1-2,4-6,9H,3,7-8H2,(H,16,17)
InChIKeyPLFLOXYPJZUSEB-UHFFFAOYSA-N
XLogP1.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-chlorophenyl)-(3,6-dihydro-2H-pyridin-1-yl)methanone
CID 141178418
3,6-dihydro-2H-pyridin-1-yl-(3-fluorophenyl)methanone
CID 141178396
3-(azetidine-1-carbonyl)benzoic acid
CID 127019188
3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)benzoic acid
CID 113352939
(4-amino-3-fluorophenyl)-(3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114407102
(2,6-difluoro-4-phenylphenyl)-(3,6-dihydro-2H-pyridin-1-yl)methanone
CID 176579757
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 139146863
CID 139146863
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
3-(2-methyl-1,4-oxazepane-4-carbonyl)benzoic acid
CID 62967125

Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dihydro-2H-pyridine-1-carbonyl)benzoic acid?
The IUPAC name of 3-(3,6-dihydro-2H-pyridine-1-carbonyl)benzoic acid (CID 114412273) is 3-(3,6-dihydro-2H-pyridine-1-carbonyl)benzoic acid.
What is the SMILES notation for 3-(3,6-dihydro-2H-pyridine-1-carbonyl)benzoic acid?
The canonical SMILES for 3-(3,6-dihydro-2H-pyridine-1-carbonyl)benzoic acid is O=C(O)c1cccc(C(=O)N2CC=CCC2)c1.
What is the InChIKey of 3-(3,6-dihydro-2H-pyridine-1-carbonyl)benzoic acid?
The InChIKey is PLFLOXYPJZUSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c15-12(14-7-2-1-3-8-14)10-5-4-6-11(9-10)13(16)17/h1-2,4-6,9H,3,7-8H2,(H,16,17).
What are the key properties of 3-(3,6-dihydro-2H-pyridine-1-carbonyl)benzoic acid?
3-(3,6-dihydro-2H-pyridine-1-carbonyl)benzoic acid has a molecular weight of 231.25 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-dihydro-2H-pyridine-1-carbonyl)benzoic acid is sourced from PubChem (CID 114412273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).