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

C10H15NO2 — CID 12853363

IUPACmethyl 4-propan-2-yl-4H-pyridine-1-carboxylate
SMILESCOC(=O)N1C=CC(C(C)C)C=C1
InChIInChI=1S/C10H15NO2/c1-8(2)9-4-6-11(7-5-9)10(12)13-3/h4-9H,1-3H3
InChIKeyGVAJZPHZWOCFKU-UHFFFAOYSA-N
MW181.23 g/mol
LogP2.37
Rot. Bonds1

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

methyl 4-propan-2-yl-4H-pyridine-1-carboxylate (PubChem CID 12853363) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is methyl 4-propan-2-yl-4H-pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-propan-2-yl-4H-pyridine-1-carboxylate
PubChem CID12853363
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Namemethyl 4-propan-2-yl-4H-pyridine-1-carboxylate
SMILESCOC(=O)N1C=CC(C(C)C)C=C1
InChIInChI=1S/C10H15NO2/c1-8(2)9-4-6-11(7-5-9)10(12)13-3/h4-9H,1-3H3
InChIKeyGVAJZPHZWOCFKU-UHFFFAOYSA-N
XLogP2.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 4-propan-2-yl-4H-pyridine-1-carboxylate?
The IUPAC name of methyl 4-propan-2-yl-4H-pyridine-1-carboxylate (CID 12853363) is methyl 4-propan-2-yl-4H-pyridine-1-carboxylate.
What is the SMILES notation for methyl 4-propan-2-yl-4H-pyridine-1-carboxylate?
The canonical SMILES for methyl 4-propan-2-yl-4H-pyridine-1-carboxylate is COC(=O)N1C=CC(C(C)C)C=C1.
What is the InChIKey of methyl 4-propan-2-yl-4H-pyridine-1-carboxylate?
The InChIKey is GVAJZPHZWOCFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-8(2)9-4-6-11(7-5-9)10(12)13-3/h4-9H,1-3H3.
What are the key properties of methyl 4-propan-2-yl-4H-pyridine-1-carboxylate?
methyl 4-propan-2-yl-4H-pyridine-1-carboxylate has a molecular weight of 181.23 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-propan-2-yl-4H-pyridine-1-carboxylate is sourced from PubChem (CID 12853363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).