ethyl 2-(3-bromo-5-nitro-4-pyridinyl)-2-cyanopropanoate

C11H10BrN3O4 — CID 103519861

IUPACethyl 2-(3-bromo-5-nitro-4-pyridinyl)-2-cyanopropanoate
SMILESCCOC(=O)C(C)(C#N)c1c(Br)cncc1[N+](=O)[O-]
InChIInChI=1S/C11H10BrN3O4/c1-3-19-10(16)11(2,6-13)9-7(12)4-14-5-8(9)15(17)18/h4-5H,3H2,1-2H3
InChIKeyPJHLKIQOVGPOJB-UHFFFAOYSA-N
MW328.12 g/mol
LogP2.10
Rot. Bonds4

About ethyl 2-(3-bromo-5-nitro-4-pyridinyl)-2-cyanopropanoate

ethyl 2-(3-bromo-5-nitro-4-pyridinyl)-2-cyanopropanoate (PubChem CID 103519861) has the molecular formula C11H10BrN3O4 and a molecular weight of 328.12 g/mol. Its IUPAC name is ethyl 2-(3-bromo-5-nitro-4-pyridinyl)-2-cyanopropanoate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-5-nitro-4-pyridinyl)-2-cyanopropanoate
PubChem CID103519861
Molecular FormulaC11H10BrN3O4
Molecular Weight328.12 g/mol
Exact Mass326.99
IUPAC Nameethyl 2-(3-bromo-5-nitro-4-pyridinyl)-2-cyanopropanoate
SMILESCCOC(=O)C(C)(C#N)c1c(Br)cncc1[N+](=O)[O-]
InChIInChI=1S/C11H10BrN3O4/c1-3-19-10(16)11(2,6-13)9-7(12)4-14-5-8(9)15(17)18/h4-5H,3H2,1-2H3
InChIKeyPJHLKIQOVGPOJB-UHFFFAOYSA-N
XLogP2.10
TPSA106.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.12
LogP ≤ 52.10
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 ethyl 2-(3-bromo-5-nitro-4-pyridinyl)-2-cyanopropanoate?
The IUPAC name of ethyl 2-(3-bromo-5-nitro-4-pyridinyl)-2-cyanopropanoate (CID 103519861) is ethyl 2-(3-bromo-5-nitro-4-pyridinyl)-2-cyanopropanoate.
What is the SMILES notation for ethyl 2-(3-bromo-5-nitro-4-pyridinyl)-2-cyanopropanoate?
The canonical SMILES for ethyl 2-(3-bromo-5-nitro-4-pyridinyl)-2-cyanopropanoate is CCOC(=O)C(C)(C#N)c1c(Br)cncc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(3-bromo-5-nitro-4-pyridinyl)-2-cyanopropanoate?
The InChIKey is PJHLKIQOVGPOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O4/c1-3-19-10(16)11(2,6-13)9-7(12)4-14-5-8(9)15(17)18/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 2-(3-bromo-5-nitro-4-pyridinyl)-2-cyanopropanoate?
ethyl 2-(3-bromo-5-nitro-4-pyridinyl)-2-cyanopropanoate has a molecular weight of 328.12 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-5-nitro-4-pyridinyl)-2-cyanopropanoate is sourced from PubChem (CID 103519861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).