(5-formyl-3,6-dihydro-2H-pyridin-1-yl) benzoate

C13H13NO3 — CID 54262535

IUPAC(5-formyl-3,6-dihydro-2H-pyridin-1-yl) benzoate
SMILESO=CC1=CCCN(OC(=O)c2ccccc2)C1
InChIInChI=1S/C13H13NO3/c15-10-11-5-4-8-14(9-11)17-13(16)12-6-2-1-3-7-12/h1-3,5-7,10H,4,8-9H2
InChIKeyRENFOFIKVWSGJC-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.59
Rot. Bonds3

About (5-formyl-3,6-dihydro-2H-pyridin-1-yl) benzoate

(5-formyl-3,6-dihydro-2H-pyridin-1-yl) benzoate (PubChem CID 54262535) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is (5-formyl-3,6-dihydro-2H-pyridin-1-yl) benzoate.

Molecular Properties

Compound Name(5-formyl-3,6-dihydro-2H-pyridin-1-yl) benzoate
PubChem CID54262535
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name(5-formyl-3,6-dihydro-2H-pyridin-1-yl) benzoate
SMILESO=CC1=CCCN(OC(=O)c2ccccc2)C1
InChIInChI=1S/C13H13NO3/c15-10-11-5-4-8-14(9-11)17-13(16)12-6-2-1-3-7-12/h1-3,5-7,10H,4,8-9H2
InChIKeyRENFOFIKVWSGJC-UHFFFAOYSA-N
XLogP1.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(4-ethenyl-4-hydroxypiperidin-1-yl) benzoate
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1,4-dioxa-8-azaspiro[4.5]decan-8-yl benzoate
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(3,3,5,5-tetramethylpiperazin-1-yl) benzoate
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5,5-dibenzoylcyclohexene-1-carbaldehyde
CID 90434385
benzaldehyde;benzoyl benzoate
CID 160747482
[4-(3,5-dimethyl-1-adamantyl)piperazin-1-yl] benzoate
CID 174683721
spiro[3.5]non-7-en-7-yl benzoate
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(2-carbamoylpyrrolidin-1-yl) benzoate
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methyl 1-benzoyl-3-formylcyclohex-3-ene-1-carboxylate
CID 71567742

Frequently Asked Questions

What is the IUPAC name of (5-formyl-3,6-dihydro-2H-pyridin-1-yl) benzoate?
The IUPAC name of (5-formyl-3,6-dihydro-2H-pyridin-1-yl) benzoate (CID 54262535) is (5-formyl-3,6-dihydro-2H-pyridin-1-yl) benzoate.
What is the SMILES notation for (5-formyl-3,6-dihydro-2H-pyridin-1-yl) benzoate?
The canonical SMILES for (5-formyl-3,6-dihydro-2H-pyridin-1-yl) benzoate is O=CC1=CCCN(OC(=O)c2ccccc2)C1.
What is the InChIKey of (5-formyl-3,6-dihydro-2H-pyridin-1-yl) benzoate?
The InChIKey is RENFOFIKVWSGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c15-10-11-5-4-8-14(9-11)17-13(16)12-6-2-1-3-7-12/h1-3,5-7,10H,4,8-9H2.
What are the key properties of (5-formyl-3,6-dihydro-2H-pyridin-1-yl) benzoate?
(5-formyl-3,6-dihydro-2H-pyridin-1-yl) benzoate has a molecular weight of 231.25 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-formyl-3,6-dihydro-2H-pyridin-1-yl) benzoate is sourced from PubChem (CID 54262535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).