5-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)furan-2-carboxylic acid

C12H13NO4 — CID 106316251

IUPAC5-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)furan-2-carboxylic acid
SMILESCC1=CCCN(C(=O)c2ccc(C(=O)O)o2)C1
InChIInChI=1S/C12H13NO4/c1-8-3-2-6-13(7-8)11(14)9-4-5-10(17-9)12(15)16/h3-5H,2,6-7H2,1H3,(H,15,16)
InChIKeyPNXWYSXOQKIYOO-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.77
Rot. Bonds2

About 5-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)furan-2-carboxylic acid

5-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)furan-2-carboxylic acid (PubChem CID 106316251) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 5-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)furan-2-carboxylic acid
PubChem CID106316251
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name5-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)furan-2-carboxylic acid
SMILESCC1=CCCN(C(=O)c2ccc(C(=O)O)o2)C1
InChIInChI=1S/C12H13NO4/c1-8-3-2-6-13(7-8)11(14)9-4-5-10(17-9)12(15)16/h3-5H,2,6-7H2,1H3,(H,15,16)
InChIKeyPNXWYSXOQKIYOO-UHFFFAOYSA-N
XLogP1.77
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-carboxylic acid
CID 120552663
5-(4-propan-2-ylpiperidine-1-carbonyl)furan-2-carboxylic acid
CID 113354315
5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]furan-2-carboxylic acid
CID 124595190
(3,5-dihydroxyphenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 106314401
(2,5-dihydroxyphenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 106314386
furan-2,5-dicarboxylic acid;indigane
CID 174700126
(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-pyrrolidin-1-ylmethanone
CID 106313552
6-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-1H-pyridin-2-one
CID 106316330
1-(5-methylfuran-2-carbonyl)pyrrolidin-3-one
CID 130884488
[5-(morpholine-4-carbonyl)furan-2-yl]-morpholin-4-ylmethanone
CID 165349427
5-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)furan-2-carboxylic acid
CID 107457887
(2,3-difluoro-4-pyridinyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 106313560

Frequently Asked Questions

What is the IUPAC name of 5-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)furan-2-carboxylic acid?
The IUPAC name of 5-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)furan-2-carboxylic acid (CID 106316251) is 5-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)furan-2-carboxylic acid is CC1=CCCN(C(=O)c2ccc(C(=O)O)o2)C1.
What is the InChIKey of 5-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)furan-2-carboxylic acid?
The InChIKey is PNXWYSXOQKIYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-8-3-2-6-13(7-8)11(14)9-4-5-10(17-9)12(15)16/h3-5H,2,6-7H2,1H3,(H,15,16).
What are the key properties of 5-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)furan-2-carboxylic acid?
5-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)furan-2-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)furan-2-carboxylic acid is sourced from PubChem (CID 106316251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).