3-butoxycarbonyl-5-formylpyridine-2-carboxylic acid

C12H13NO5 — CID 91020914

IUPAC3-butoxycarbonyl-5-formylpyridine-2-carboxylic acid
SMILESCCCCOC(=O)c1cc(C=O)cnc1C(=O)O
InChIInChI=1S/C12H13NO5/c1-2-3-4-18-12(17)9-5-8(7-14)6-13-10(9)11(15)16/h5-7H,2-4H2,1H3,(H,15,16)
InChIKeyJVSRZOCELUKCOK-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.55
Rot. Bonds6

About 3-butoxycarbonyl-5-formylpyridine-2-carboxylic acid

3-butoxycarbonyl-5-formylpyridine-2-carboxylic acid (PubChem CID 91020914) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 3-butoxycarbonyl-5-formylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-butoxycarbonyl-5-formylpyridine-2-carboxylic acid
PubChem CID91020914
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name3-butoxycarbonyl-5-formylpyridine-2-carboxylic acid
SMILESCCCCOC(=O)c1cc(C=O)cnc1C(=O)O
InChIInChI=1S/C12H13NO5/c1-2-3-4-18-12(17)9-5-8(7-14)6-13-10(9)11(15)16/h5-7H,2-4H2,1H3,(H,15,16)
InChIKeyJVSRZOCELUKCOK-UHFFFAOYSA-N
XLogP1.55
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-butoxy-5-chloropyridine-3-carboxylate
CID 91664640
ethyl 5-formyl-3-methylpyridine-2-carboxylate
CID 145295306
4,5-dibromophthalic acid;dibutyl 4,5-dibromobenzene-1,2-dicarboxylate
CID 158829368
dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 11109672
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
3-methoxy-5-propoxycarbonylpyridine-2-carboxylic acid
CID 22923898
dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate
CID 90075553
5-butoxypyridine-3-carbaldehyde
CID 89111461
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368
2-butoxycarbonyl-4-(5-butoxycarbonyl-4-carboxy-2-methylphenyl)-5-methylbenzoic acid
CID 54125036
dibutyl benzene-1,2-dicarboxylate
CID 69108201
butyl 2,4,5-trihydroxybenzoate
CID 139941755

Frequently Asked Questions

What is the IUPAC name of 3-butoxycarbonyl-5-formylpyridine-2-carboxylic acid?
The IUPAC name of 3-butoxycarbonyl-5-formylpyridine-2-carboxylic acid (CID 91020914) is 3-butoxycarbonyl-5-formylpyridine-2-carboxylic acid.
What is the SMILES notation for 3-butoxycarbonyl-5-formylpyridine-2-carboxylic acid?
The canonical SMILES for 3-butoxycarbonyl-5-formylpyridine-2-carboxylic acid is CCCCOC(=O)c1cc(C=O)cnc1C(=O)O.
What is the InChIKey of 3-butoxycarbonyl-5-formylpyridine-2-carboxylic acid?
The InChIKey is JVSRZOCELUKCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-2-3-4-18-12(17)9-5-8(7-14)6-13-10(9)11(15)16/h5-7H,2-4H2,1H3,(H,15,16).
What are the key properties of 3-butoxycarbonyl-5-formylpyridine-2-carboxylic acid?
3-butoxycarbonyl-5-formylpyridine-2-carboxylic acid has a molecular weight of 251.24 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxycarbonyl-5-formylpyridine-2-carboxylic acid is sourced from PubChem (CID 91020914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).