propan-2-yl 4H-pyridine-1-carboxylate

C9H13NO2 — CID 22165921

IUPACpropan-2-yl 4H-pyridine-1-carboxylate
SMILESCC(C)OC(=O)N1C=CCC=C1
InChIInChI=1S/C9H13NO2/c1-8(2)12-9(11)10-6-4-3-5-7-10/h4-8H,3H2,1-2H3
InChIKeyFNJXPUNPGNYYIP-UHFFFAOYSA-N
MW167.21 g/mol
LogP2.26
Rot. Bonds1

About propan-2-yl 4H-pyridine-1-carboxylate

propan-2-yl 4H-pyridine-1-carboxylate (PubChem CID 22165921) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is propan-2-yl 4H-pyridine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4H-pyridine-1-carboxylate
PubChem CID22165921
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Namepropan-2-yl 4H-pyridine-1-carboxylate
SMILESCC(C)OC(=O)N1C=CCC=C1
InChIInChI=1S/C9H13NO2/c1-8(2)12-9(11)10-6-4-3-5-7-10/h4-8H,3H2,1-2H3
InChIKeyFNJXPUNPGNYYIP-UHFFFAOYSA-N
XLogP2.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4H-pyridine-1-carboxylate?
The IUPAC name of propan-2-yl 4H-pyridine-1-carboxylate (CID 22165921) is propan-2-yl 4H-pyridine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4H-pyridine-1-carboxylate?
The canonical SMILES for propan-2-yl 4H-pyridine-1-carboxylate is CC(C)OC(=O)N1C=CCC=C1.
What is the InChIKey of propan-2-yl 4H-pyridine-1-carboxylate?
The InChIKey is FNJXPUNPGNYYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-8(2)12-9(11)10-6-4-3-5-7-10/h4-8H,3H2,1-2H3.
What are the key properties of propan-2-yl 4H-pyridine-1-carboxylate?
propan-2-yl 4H-pyridine-1-carboxylate has a molecular weight of 167.21 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4H-pyridine-1-carboxylate is sourced from PubChem (CID 22165921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).