3-benzylpyridine;formic acid

C13H13NO2 — CID 174503454

IUPAC3-benzylpyridine;formic acid
SMILESO=CO.c1ccc(Cc2cccnc2)cc1
InChIInChI=1S/C12H11N.CH2O2/c1-2-5-11(6-3-1)9-12-7-4-8-13-10-12;2-1-3/h1-8,10H,9H2;1H,(H,2,3)
InChIKeyMARKVFDOSKYMEY-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.37
Rot. Bonds2

About 3-benzylpyridine;formic acid

3-benzylpyridine;formic acid (PubChem CID 174503454) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 3-benzylpyridine;formic acid.

Molecular Properties

Compound Name3-benzylpyridine;formic acid
PubChem CID174503454
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name3-benzylpyridine;formic acid
SMILESO=CO.c1ccc(Cc2cccnc2)cc1
InChIInChI=1S/C12H11N.CH2O2/c1-2-5-11(6-3-1)9-12-7-4-8-13-10-12;2-1-3/h1-8,10H,9H2;1H,(H,2,3)
InChIKeyMARKVFDOSKYMEY-UHFFFAOYSA-N
XLogP2.37
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(pyridin-3-ylmethyl)pyridine
CID 14762640
4-(pyridin-3-ylmethyl)phenol;hydrochloride
CID 13290136
(Z)-2-chloro-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid
CID 88717659
5-(pyridin-3-ylmethyl)thiophene-2-carbaldehyde
CID 12904582
3-(2-phenylethyl)pyridine;hydrochloride
CID 71669595
ethyl formate;3-[(4-fluorophenyl)methyl]pyridine
CID 174527511
2-pyridin-3-ylacetyl chloride
CID 14697475
CID 66868100
CID 66868100
3-[[4-(4-ethylphenyl)phenyl]methyl]pyridine
CID 143881786
3-hydroxy-2-phenyl-4-pyridin-3-ylbutanal
CID 163639078
3-pyridin-3-ylprop-1-en-1-ol;hydrochloride
CID 67682923
lithium;hydride;2-pyridin-3-ylacetic acid
CID 173026035

Frequently Asked Questions

What is the IUPAC name of 3-benzylpyridine;formic acid?
The IUPAC name of 3-benzylpyridine;formic acid (CID 174503454) is 3-benzylpyridine;formic acid.
What is the SMILES notation for 3-benzylpyridine;formic acid?
The canonical SMILES for 3-benzylpyridine;formic acid is O=CO.c1ccc(Cc2cccnc2)cc1.
What is the InChIKey of 3-benzylpyridine;formic acid?
The InChIKey is MARKVFDOSKYMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N.CH2O2/c1-2-5-11(6-3-1)9-12-7-4-8-13-10-12;2-1-3/h1-8,10H,9H2;1H,(H,2,3).
What are the key properties of 3-benzylpyridine;formic acid?
3-benzylpyridine;formic acid has a molecular weight of 215.25 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylpyridine;formic acid is sourced from PubChem (CID 174503454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).