3-pyridin-3-ylpropyl hydrogen carbonate

C9H11NO3 — CID 154111868

IUPAC3-pyridin-3-ylpropyl hydrogen carbonate
SMILESO=C(O)OCCCc1cccnc1
InChIInChI=1S/C9H11NO3/c11-9(12)13-6-2-4-8-3-1-5-10-7-8/h1,3,5,7H,2,4,6H2,(H,11,12)
InChIKeyWAUDGXSHTMSKPO-UHFFFAOYSA-N
MW181.19 g/mol
LogP1.71
Rot. Bonds4

About 3-pyridin-3-ylpropyl hydrogen carbonate

3-pyridin-3-ylpropyl hydrogen carbonate (PubChem CID 154111868) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 3-pyridin-3-ylpropyl hydrogen carbonate.

Molecular Properties

Compound Name3-pyridin-3-ylpropyl hydrogen carbonate
PubChem CID154111868
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name3-pyridin-3-ylpropyl hydrogen carbonate
SMILESO=C(O)OCCCc1cccnc1
InChIInChI=1S/C9H11NO3/c11-9(12)13-6-2-4-8-3-1-5-10-7-8/h1,3,5,7H,2,4,6H2,(H,11,12)
InChIKeyWAUDGXSHTMSKPO-UHFFFAOYSA-N
XLogP1.71
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-pyridin-3-ylpropyl N-benzylcarbamate
CID 10333345
3-(3-pyridin-3-ylpropoxy)propanoic acid
CID 21282788
3-pyridin-3-ylpropyl 2-sulfanylbutanoate
CID 88778268
3-pyridin-3-ylpropyl 2-(2-methoxyethoxy)acetate
CID 78831559
CID 58450299
CID 58450299
3-pyridin-3-ylpropyl 2-cyclohexylacetate
CID 78842305
3-pyridin-3-ylpropyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 78772613
1-phenyl-7-pyridin-3-ylheptan-4-one
CID 12701571
pyridine;2-pyridin-3-ylethyl acetate
CID 23213945
bis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-propyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67694201
3-pyridin-3-ylpropyl 3-cyclopentylpropanoate
CID 78842165
2-(2-pyridin-3-ylethoxy)acetic acid
CID 83530002

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-ylpropyl hydrogen carbonate?
The IUPAC name of 3-pyridin-3-ylpropyl hydrogen carbonate (CID 154111868) is 3-pyridin-3-ylpropyl hydrogen carbonate.
What is the SMILES notation for 3-pyridin-3-ylpropyl hydrogen carbonate?
The canonical SMILES for 3-pyridin-3-ylpropyl hydrogen carbonate is O=C(O)OCCCc1cccnc1.
What is the InChIKey of 3-pyridin-3-ylpropyl hydrogen carbonate?
The InChIKey is WAUDGXSHTMSKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c11-9(12)13-6-2-4-8-3-1-5-10-7-8/h1,3,5,7H,2,4,6H2,(H,11,12).
What are the key properties of 3-pyridin-3-ylpropyl hydrogen carbonate?
3-pyridin-3-ylpropyl hydrogen carbonate has a molecular weight of 181.19 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-ylpropyl hydrogen carbonate is sourced from PubChem (CID 154111868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).