4-tert-butylpyridine;formic acid

C10H15NO2 — CID 174881162

IUPAC4-tert-butylpyridine;formic acid
SMILESCC(C)(C)c1ccncc1.O=CO
InChIInChI=1S/C9H13N.CH2O2/c1-9(2,3)8-4-6-10-7-5-8;2-1-3/h4-7H,1-3H3;1H,(H,2,3)
InChIKeyBPGQMDHJJVGQOD-UHFFFAOYSA-N
MW181.24 g/mol
LogP2.08
Rot. Bonds

About 4-tert-butylpyridine;formic acid

4-tert-butylpyridine;formic acid (PubChem CID 174881162) has the molecular formula C10H15NO2 and a molecular weight of 181.24 g/mol. Its IUPAC name is 4-tert-butylpyridine;formic acid.

Molecular Properties

Compound Name4-tert-butylpyridine;formic acid
PubChem CID174881162
Molecular FormulaC10H15NO2
Molecular Weight181.24 g/mol
Exact Mass181.11
IUPAC Name4-tert-butylpyridine;formic acid
SMILESCC(C)(C)c1ccncc1.O=CO
InChIInChI=1S/C9H13N.CH2O2/c1-9(2,3)8-4-6-10-7-5-8;2-1-3/h4-7H,1-3H3;1H,(H,2,3)
InChIKeyBPGQMDHJJVGQOD-UHFFFAOYSA-N
XLogP2.08
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylpyridine;formic acid?
The IUPAC name of 4-tert-butylpyridine;formic acid (CID 174881162) is 4-tert-butylpyridine;formic acid.
What is the SMILES notation for 4-tert-butylpyridine;formic acid?
The canonical SMILES for 4-tert-butylpyridine;formic acid is CC(C)(C)c1ccncc1.O=CO.
What is the InChIKey of 4-tert-butylpyridine;formic acid?
The InChIKey is BPGQMDHJJVGQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N.CH2O2/c1-9(2,3)8-4-6-10-7-5-8;2-1-3/h4-7H,1-3H3;1H,(H,2,3).
What are the key properties of 4-tert-butylpyridine;formic acid?
4-tert-butylpyridine;formic acid has a molecular weight of 181.24 g/mol, XLogP of 2.08, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylpyridine;formic acid is sourced from PubChem (CID 174881162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).