propan-2-yl 1,2-dihydropyridine-5-carboxylate

C9H13NO2 — CID 141307542

IUPACpropan-2-yl 1,2-dihydropyridine-5-carboxylate
SMILESCC(C)OC(=O)C1=CNCC=C1
InChIInChI=1S/C9H13NO2/c1-7(2)12-9(11)8-4-3-5-10-6-8/h3-4,6-7,10H,5H2,1-2H3
InChIKeyIXENMRGBALLRIS-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.98
Rot. Bonds2

About propan-2-yl 1,2-dihydropyridine-5-carboxylate

propan-2-yl 1,2-dihydropyridine-5-carboxylate (PubChem CID 141307542) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is propan-2-yl 1,2-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1,2-dihydropyridine-5-carboxylate
PubChem CID141307542
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Namepropan-2-yl 1,2-dihydropyridine-5-carboxylate
SMILESCC(C)OC(=O)C1=CNCC=C1
InChIInChI=1S/C9H13NO2/c1-7(2)12-9(11)8-4-3-5-10-6-8/h3-4,6-7,10H,5H2,1-2H3
InChIKeyIXENMRGBALLRIS-UHFFFAOYSA-N
XLogP0.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 1,2-dihydropyridine-5-carboxylate
CID 159948262
1-(1,2-dihydropyridin-5-yl)propan-1-one
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CID 50923065
CID 50923065
dipropan-2-yl 2-(2-methylpropyl)-1H-pyridine-2,5-dicarboxylate
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propan-2-yl 1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
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ethane;5-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-1,2-dihydropyridine
CID 143452613
dipropan-2-yl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
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magnesium;dipropan-2-yl benzene-1,4-dicarboxylate;hydride
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propan-2-yl 2,6-dichlorobenzoate
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propan-2-yl 4-fluoro-5-iodo-1H-pyrrole-2-carboxylate
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dipropan-2-yl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1,2-dihydropyridine-5-carboxylate?
The IUPAC name of propan-2-yl 1,2-dihydropyridine-5-carboxylate (CID 141307542) is propan-2-yl 1,2-dihydropyridine-5-carboxylate.
What is the SMILES notation for propan-2-yl 1,2-dihydropyridine-5-carboxylate?
The canonical SMILES for propan-2-yl 1,2-dihydropyridine-5-carboxylate is CC(C)OC(=O)C1=CNCC=C1.
What is the InChIKey of propan-2-yl 1,2-dihydropyridine-5-carboxylate?
The InChIKey is IXENMRGBALLRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-7(2)12-9(11)8-4-3-5-10-6-8/h3-4,6-7,10H,5H2,1-2H3.
What are the key properties of propan-2-yl 1,2-dihydropyridine-5-carboxylate?
propan-2-yl 1,2-dihydropyridine-5-carboxylate has a molecular weight of 167.21 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1,2-dihydropyridine-5-carboxylate is sourced from PubChem (CID 141307542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).