methyl (2S)-3-cyclopropyl-2-(3-nitro-2-oxo-1-pyridinyl)propanoate

C12H14N2O5 — CID 162479569

IUPACmethyl (2S)-3-cyclopropyl-2-(3-nitro-2-oxo-1-pyridinyl)propanoate
SMILESCOC(=O)[C@H](CC1CC1)n1cccc([N+](=O)[O-])c1=O
InChIInChI=1S/C12H14N2O5/c1-19-12(16)10(7-8-4-5-8)13-6-2-3-9(11(13)15)14(17)18/h2-3,6,8,10H,4-5,7H2,1H3/t10-/m0/s1
InChIKeyXQTGYZIYJOIBDV-JTQLQIEISA-N
MW266.25 g/mol
LogP1.27
Rot. Bonds5

About methyl (2S)-3-cyclopropyl-2-(3-nitro-2-oxo-1-pyridinyl)propanoate

methyl (2S)-3-cyclopropyl-2-(3-nitro-2-oxo-1-pyridinyl)propanoate (PubChem CID 162479569) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is methyl (2S)-3-cyclopropyl-2-(3-nitro-2-oxo-1-pyridinyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-cyclopropyl-2-(3-nitro-2-oxo-1-pyridinyl)propanoate
PubChem CID162479569
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Namemethyl (2S)-3-cyclopropyl-2-(3-nitro-2-oxo-1-pyridinyl)propanoate
SMILESCOC(=O)[C@H](CC1CC1)n1cccc([N+](=O)[O-])c1=O
InChIInChI=1S/C12H14N2O5/c1-19-12(16)10(7-8-4-5-8)13-6-2-3-9(11(13)15)14(17)18/h2-3,6,8,10H,4-5,7H2,1H3/t10-/m0/s1
InChIKeyXQTGYZIYJOIBDV-JTQLQIEISA-N
XLogP1.27
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-cyclopropyl-2-(3-nitro-2-oxo-1-pyridinyl)propanoate?
The IUPAC name of methyl (2S)-3-cyclopropyl-2-(3-nitro-2-oxo-1-pyridinyl)propanoate (CID 162479569) is methyl (2S)-3-cyclopropyl-2-(3-nitro-2-oxo-1-pyridinyl)propanoate.
What is the SMILES notation for methyl (2S)-3-cyclopropyl-2-(3-nitro-2-oxo-1-pyridinyl)propanoate?
The canonical SMILES for methyl (2S)-3-cyclopropyl-2-(3-nitro-2-oxo-1-pyridinyl)propanoate is COC(=O)[C@H](CC1CC1)n1cccc([N+](=O)[O-])c1=O.
What is the InChIKey of methyl (2S)-3-cyclopropyl-2-(3-nitro-2-oxo-1-pyridinyl)propanoate?
The InChIKey is XQTGYZIYJOIBDV-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14N2O5/c1-19-12(16)10(7-8-4-5-8)13-6-2-3-9(11(13)15)14(17)18/h2-3,6,8,10H,4-5,7H2,1H3/t10-/m0/s1.
What are the key properties of methyl (2S)-3-cyclopropyl-2-(3-nitro-2-oxo-1-pyridinyl)propanoate?
methyl (2S)-3-cyclopropyl-2-(3-nitro-2-oxo-1-pyridinyl)propanoate has a molecular weight of 266.25 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-cyclopropyl-2-(3-nitro-2-oxo-1-pyridinyl)propanoate is sourced from PubChem (CID 162479569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).