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

C9H11NO3 — CID 71757680

IUPACpropan-2-yl 2-oxo-1H-pyridine-4-carboxylate
SMILESCC(C)OC(=O)c1cc[nH]c(=O)c1
InChIInChI=1S/C9H11NO3/c1-6(2)13-9(12)7-3-4-10-8(11)5-7/h3-6H,1-2H3,(H,10,11)
InChIKeyABUWUNCCHYQIFZ-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.94
Rot. Bonds2

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

propan-2-yl 2-oxo-1H-pyridine-4-carboxylate (PubChem CID 71757680) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is propan-2-yl 2-oxo-1H-pyridine-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-oxo-1H-pyridine-4-carboxylate
PubChem CID71757680
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Namepropan-2-yl 2-oxo-1H-pyridine-4-carboxylate
SMILESCC(C)OC(=O)c1cc[nH]c(=O)c1
InChIInChI=1S/C9H11NO3/c1-6(2)13-9(12)7-3-4-10-8(11)5-7/h3-6H,1-2H3,(H,10,11)
InChIKeyABUWUNCCHYQIFZ-UHFFFAOYSA-N
XLogP0.94
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl 4-oxo-1H-pyridine-2-carboxylate
CID 172999813
propan-2-yl 6-sulfanylidene-1H-pyridine-3-carboxylate
CID 10531329
magnesium;dipropan-2-yl benzene-1,4-dicarboxylate;hydride
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N-(1-cyclopropylethyl)-N-methyl-2-oxo-1H-pyridine-4-carboxamide
CID 103762881
propan-2-yl 1-methyl-2-oxopyridine-4-carboxylate
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CID 10878303
dipropan-2-yl 2-fluorobenzene-1,4-dicarboxylate
CID 141177939
propan-2-yl 4-fluoro-3-hydroxybenzoate
CID 146035224
N-(1,3-dihydroxypropan-2-yl)-2-oxo-1H-pyridine-4-carboxamide
CID 104580697
propan-2-yl 3-chloro-4-hydroxybenzoate
CID 60643108
CID 50923065
CID 50923065
propan-2-yl 2-methyl-1H-indole-5-carboxylate
CID 133060413

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-oxo-1H-pyridine-4-carboxylate?
The IUPAC name of propan-2-yl 2-oxo-1H-pyridine-4-carboxylate (CID 71757680) is propan-2-yl 2-oxo-1H-pyridine-4-carboxylate.
What is the SMILES notation for propan-2-yl 2-oxo-1H-pyridine-4-carboxylate?
The canonical SMILES for propan-2-yl 2-oxo-1H-pyridine-4-carboxylate is CC(C)OC(=O)c1cc[nH]c(=O)c1.
What is the InChIKey of propan-2-yl 2-oxo-1H-pyridine-4-carboxylate?
The InChIKey is ABUWUNCCHYQIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-6(2)13-9(12)7-3-4-10-8(11)5-7/h3-6H,1-2H3,(H,10,11).
What are the key properties of propan-2-yl 2-oxo-1H-pyridine-4-carboxylate?
propan-2-yl 2-oxo-1H-pyridine-4-carboxylate has a molecular weight of 181.19 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-oxo-1H-pyridine-4-carboxylate is sourced from PubChem (CID 71757680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).