methyl 4-cyano-4-(6-methoxy-3-nitro-2-pyridinyl)butanoate

C12H13N3O5 — CID 121002218

IUPACmethyl 4-cyano-4-(6-methoxy-3-nitro-2-pyridinyl)butanoate
SMILESCOC(=O)CCC(C#N)c1nc(OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O5/c1-19-10-5-4-9(15(17)18)12(14-10)8(7-13)3-6-11(16)20-2/h4-5,8H,3,6H2,1-2H3
InChIKeyYGPJZKZGTQIPRO-UHFFFAOYSA-N
MW279.25 g/mol
LogP1.56
Rot. Bonds6

About methyl 4-cyano-4-(6-methoxy-3-nitro-2-pyridinyl)butanoate

methyl 4-cyano-4-(6-methoxy-3-nitro-2-pyridinyl)butanoate (PubChem CID 121002218) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is methyl 4-cyano-4-(6-methoxy-3-nitro-2-pyridinyl)butanoate.

Molecular Properties

Compound Namemethyl 4-cyano-4-(6-methoxy-3-nitro-2-pyridinyl)butanoate
PubChem CID121002218
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Namemethyl 4-cyano-4-(6-methoxy-3-nitro-2-pyridinyl)butanoate
SMILESCOC(=O)CCC(C#N)c1nc(OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O5/c1-19-10-5-4-9(15(17)18)12(14-10)8(7-13)3-6-11(16)20-2/h4-5,8H,3,6H2,1-2H3
InChIKeyYGPJZKZGTQIPRO-UHFFFAOYSA-N
XLogP1.56
TPSA115.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-cyano-4-(6-methoxy-3-nitro-2-pyridinyl)butanoate?
The IUPAC name of methyl 4-cyano-4-(6-methoxy-3-nitro-2-pyridinyl)butanoate (CID 121002218) is methyl 4-cyano-4-(6-methoxy-3-nitro-2-pyridinyl)butanoate.
What is the SMILES notation for methyl 4-cyano-4-(6-methoxy-3-nitro-2-pyridinyl)butanoate?
The canonical SMILES for methyl 4-cyano-4-(6-methoxy-3-nitro-2-pyridinyl)butanoate is COC(=O)CCC(C#N)c1nc(OC)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 4-cyano-4-(6-methoxy-3-nitro-2-pyridinyl)butanoate?
The InChIKey is YGPJZKZGTQIPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5/c1-19-10-5-4-9(15(17)18)12(14-10)8(7-13)3-6-11(16)20-2/h4-5,8H,3,6H2,1-2H3.
What are the key properties of methyl 4-cyano-4-(6-methoxy-3-nitro-2-pyridinyl)butanoate?
methyl 4-cyano-4-(6-methoxy-3-nitro-2-pyridinyl)butanoate has a molecular weight of 279.25 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-4-(6-methoxy-3-nitro-2-pyridinyl)butanoate is sourced from PubChem (CID 121002218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).