tert-butyl (2S)-2-cyano-2-(5-nitro-2-pyridinyl)acetate

C12H13N3O4 — CID 86314184

IUPACtert-butyl (2S)-2-cyano-2-(5-nitro-2-pyridinyl)acetate
SMILESCC(C)(C)OC(=O)[C@H](C#N)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C12H13N3O4/c1-12(2,3)19-11(16)9(6-13)10-5-4-8(7-14-10)15(17)18/h4-5,7,9H,1-3H3/t9-/m1/s1
InChIKeyBQWLVUZTOGLWIG-SECBINFHSA-N
MW263.25 g/mol
LogP1.94
Rot. Bonds3

About tert-butyl (2S)-2-cyano-2-(5-nitro-2-pyridinyl)acetate

tert-butyl (2S)-2-cyano-2-(5-nitro-2-pyridinyl)acetate (PubChem CID 86314184) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is tert-butyl (2S)-2-cyano-2-(5-nitro-2-pyridinyl)acetate.

Molecular Properties

Compound Nametert-butyl (2S)-2-cyano-2-(5-nitro-2-pyridinyl)acetate
PubChem CID86314184
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Nametert-butyl (2S)-2-cyano-2-(5-nitro-2-pyridinyl)acetate
SMILESCC(C)(C)OC(=O)[C@H](C#N)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C12H13N3O4/c1-12(2,3)19-11(16)9(6-13)10-5-4-8(7-14-10)15(17)18/h4-5,7,9H,1-3H3/t9-/m1/s1
InChIKeyBQWLVUZTOGLWIG-SECBINFHSA-N
XLogP1.94
TPSA106.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.94
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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Related Compounds

3,3-dimethyl-2-(5-nitro-2-pyridinyl)butanoic acid
CID 118156200
tert-butyl 2-(2-chloropyrimidin-4-yl)-2-cyanoacetate
CID 122714783
ditert-butyl 2-(3,5-dinitro-2-pyridinyl)propanedioate
CID 6420689
3-(5-nitro-2-pyridinyl)butan-2-amine
CID 63198306
2-[amino-(4-nitrophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 53445049
methyl 3-cyclopropyl-2-(5-nitro-2-pyridinyl)propanoate
CID 67308359
2-methoxy-1-(5-nitro-2-pyridinyl)ethanamine
CID 55271501
(1R)-2-methoxy-1-(5-nitro-2-pyridinyl)ethanamine
CID 55271925
2-(2-methoxyphenyl)-2-(5-nitro-2-pyridinyl)acetonitrile
CID 82092784
tert-butyl 2-fluoro-2-(4-nitrophenoxy)acetate
CID 23370017
tert-butyl 2-(4-nitroanilino)propanoate
CID 58596136
2-(3-methoxyphenyl)-2-(5-nitro-2-pyridinyl)acetonitrile
CID 82092785

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-cyano-2-(5-nitro-2-pyridinyl)acetate?
The IUPAC name of tert-butyl (2S)-2-cyano-2-(5-nitro-2-pyridinyl)acetate (CID 86314184) is tert-butyl (2S)-2-cyano-2-(5-nitro-2-pyridinyl)acetate.
What is the SMILES notation for tert-butyl (2S)-2-cyano-2-(5-nitro-2-pyridinyl)acetate?
The canonical SMILES for tert-butyl (2S)-2-cyano-2-(5-nitro-2-pyridinyl)acetate is CC(C)(C)OC(=O)[C@H](C#N)c1ccc([N+](=O)[O-])cn1.
What is the InChIKey of tert-butyl (2S)-2-cyano-2-(5-nitro-2-pyridinyl)acetate?
The InChIKey is BQWLVUZTOGLWIG-SECBINFHSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-12(2,3)19-11(16)9(6-13)10-5-4-8(7-14-10)15(17)18/h4-5,7,9H,1-3H3/t9-/m1/s1.
What are the key properties of tert-butyl (2S)-2-cyano-2-(5-nitro-2-pyridinyl)acetate?
tert-butyl (2S)-2-cyano-2-(5-nitro-2-pyridinyl)acetate has a molecular weight of 263.25 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-cyano-2-(5-nitro-2-pyridinyl)acetate is sourced from PubChem (CID 86314184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).