formic acid;pyridin-2-yl acetate

C8H9NO4 — CID 174913305

IUPACformic acid;pyridin-2-yl acetate
SMILESCC(=O)Oc1ccccn1.O=CO
InChIInChI=1S/C7H7NO2.CH2O2/c1-6(9)10-7-4-2-3-5-8-7;2-1-3/h2-5H,1H3;1H,(H,2,3)
InChIKeySWFLMHOOEQBAFU-UHFFFAOYSA-N
MW183.16 g/mol
LogP0.71
Rot. Bonds1

About formic acid;pyridin-2-yl acetate

formic acid;pyridin-2-yl acetate (PubChem CID 174913305) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is formic acid;pyridin-2-yl acetate.

Molecular Properties

Compound Nameformic acid;pyridin-2-yl acetate
PubChem CID174913305
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Nameformic acid;pyridin-2-yl acetate
SMILESCC(=O)Oc1ccccn1.O=CO
InChIInChI=1S/C7H7NO2.CH2O2/c1-6(9)10-7-4-2-3-5-8-7;2-1-3/h2-5H,1H3;1H,(H,2,3)
InChIKeySWFLMHOOEQBAFU-UHFFFAOYSA-N
XLogP0.71
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dipyridin-2-yl carbonate
CID 2757370
pyridin-2-yl 2-acetyloxybenzoate
CID 835876
acetic acid;1H-pyridin-2-one;pyridin-2-yl acetate
CID 71431183
pyridin-2-yl ethaneperoxoate
CID 87694158
12-pyridin-2-yloxydodecyl acetate
CID 70684250
2-methoxypyridine;methyl formate
CID 163953366
pyridin-2-yl (E)-3-phenylprop-2-enoate
CID 10537171
pyridin-2-yl cyclopropanecarboxylate
CID 135376948
pyridin-2-yl N-phenylcarbamate
CID 4689975
pyridin-2-yl 2-methylidenepent-4-enoate
CID 144839722
pyridin-2-yl N-(2-methylphenyl)carbamate
CID 5062913
[(1R,5S)-3-bicyclo[3.1.0]hexanyl] pyridin-2-yl carbonate
CID 90132201

Frequently Asked Questions

What is the IUPAC name of formic acid;pyridin-2-yl acetate?
The IUPAC name of formic acid;pyridin-2-yl acetate (CID 174913305) is formic acid;pyridin-2-yl acetate.
What is the SMILES notation for formic acid;pyridin-2-yl acetate?
The canonical SMILES for formic acid;pyridin-2-yl acetate is CC(=O)Oc1ccccn1.O=CO.
What is the InChIKey of formic acid;pyridin-2-yl acetate?
The InChIKey is SWFLMHOOEQBAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2.CH2O2/c1-6(9)10-7-4-2-3-5-8-7;2-1-3/h2-5H,1H3;1H,(H,2,3).
What are the key properties of formic acid;pyridin-2-yl acetate?
formic acid;pyridin-2-yl acetate has a molecular weight of 183.16 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;pyridin-2-yl acetate is sourced from PubChem (CID 174913305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).