sodium;butanoate;pyridine-3-carboxamide;pyridine-3-carboxylic acid

C16H18N3NaO5 — CID 175165683

IUPACsodium;butanoate;pyridine-3-carboxamide;pyridine-3-carboxylic acid
SMILESCCCC(=O)[O-].NC(=O)c1cccnc1.O=C(O)c1cccnc1.[Na+]
InChIInChI=1S/C6H6N2O.C6H5NO2.C4H8O2.Na/c7-6(9)5-2-1-3-8-4-5;8-6(9)5-2-1-3-7-4-5;1-2-3-4(5)6;/h1-4H,(H2,7,9);1-4H,(H,8,9);2-3H2,1H3,(H,5,6);/q;;;+1/p-1
InChIKeyNDMOUZRHATYTLT-UHFFFAOYSA-M
MW355.33 g/mol
LogP-2.50
Rot. Bonds4

About sodium;butanoate;pyridine-3-carboxamide;pyridine-3-carboxylic acid

sodium;butanoate;pyridine-3-carboxamide;pyridine-3-carboxylic acid (PubChem CID 175165683) has the molecular formula C16H18N3NaO5 and a molecular weight of 355.33 g/mol. Its IUPAC name is sodium;butanoate;pyridine-3-carboxamide;pyridine-3-carboxylic acid.

Molecular Properties

Compound Namesodium;butanoate;pyridine-3-carboxamide;pyridine-3-carboxylic acid
PubChem CID175165683
Molecular FormulaC16H18N3NaO5
Molecular Weight355.33 g/mol
Exact Mass355.11
IUPAC Namesodium;butanoate;pyridine-3-carboxamide;pyridine-3-carboxylic acid
SMILESCCCC(=O)[O-].NC(=O)c1cccnc1.O=C(O)c1cccnc1.[Na+]
InChIInChI=1S/C6H6N2O.C6H5NO2.C4H8O2.Na/c7-6(9)5-2-1-3-8-4-5;8-6(9)5-2-1-3-7-4-5;1-2-3-4(5)6;/h1-4H,(H2,7,9);1-4H,(H,8,9);2-3H2,1H3,(H,5,6);/q;;;+1/p-1
InChIKeyNDMOUZRHATYTLT-UHFFFAOYSA-M
XLogP-2.50
TPSA146.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.33
LogP ≤ 5-2.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium;butanoate;pyridine-3-carboxamide;pyridine-3-carboxylic acid?
The IUPAC name of sodium;butanoate;pyridine-3-carboxamide;pyridine-3-carboxylic acid (CID 175165683) is sodium;butanoate;pyridine-3-carboxamide;pyridine-3-carboxylic acid.
What is the SMILES notation for sodium;butanoate;pyridine-3-carboxamide;pyridine-3-carboxylic acid?
The canonical SMILES for sodium;butanoate;pyridine-3-carboxamide;pyridine-3-carboxylic acid is CCCC(=O)[O-].NC(=O)c1cccnc1.O=C(O)c1cccnc1.[Na+].
What is the InChIKey of sodium;butanoate;pyridine-3-carboxamide;pyridine-3-carboxylic acid?
The InChIKey is NDMOUZRHATYTLT-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6N2O.C6H5NO2.C4H8O2.Na/c7-6(9)5-2-1-3-8-4-5;8-6(9)5-2-1-3-7-4-5;1-2-3-4(5)6;/h1-4H,(H2,7,9);1-4H,(H,8,9);2-3H2,1H3,(H,5,6);/q;;;+1/p-1.
What are the key properties of sodium;butanoate;pyridine-3-carboxamide;pyridine-3-carboxylic acid?
sodium;butanoate;pyridine-3-carboxamide;pyridine-3-carboxylic acid has a molecular weight of 355.33 g/mol, XLogP of -2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;butanoate;pyridine-3-carboxamide;pyridine-3-carboxylic acid is sourced from PubChem (CID 175165683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).