ethyl 2-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-2-cyanoacetate

C11H10BrN3O4 — CID 104571369

IUPACethyl 2-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-2-cyanoacetate
SMILESCCOC(=O)C(C#N)c1ncc([N+](=O)[O-])c(C)c1Br
InChIInChI=1S/C11H10BrN3O4/c1-3-19-11(16)7(4-13)10-9(12)6(2)8(5-14-10)15(17)18/h5,7H,3H2,1-2H3
InChIKeyQHKWAPHCODBDEL-UHFFFAOYSA-N
MW328.12 g/mol
LogP2.23
Rot. Bonds4

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

ethyl 2-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-2-cyanoacetate (PubChem CID 104571369) has the molecular formula C11H10BrN3O4 and a molecular weight of 328.12 g/mol. Its IUPAC name is ethyl 2-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-2-cyanoacetate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-2-cyanoacetate
PubChem CID104571369
Molecular FormulaC11H10BrN3O4
Molecular Weight328.12 g/mol
Exact Mass326.99
IUPAC Nameethyl 2-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-2-cyanoacetate
SMILESCCOC(=O)C(C#N)c1ncc([N+](=O)[O-])c(C)c1Br
InChIInChI=1S/C11H10BrN3O4/c1-3-19-11(16)7(4-13)10-9(12)6(2)8(5-14-10)15(17)18/h5,7H,3H2,1-2H3
InChIKeyQHKWAPHCODBDEL-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
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

ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate
CID 6933994
ethyl 2-cyano-2-(4,5-dichloro-2-nitrophenyl)acetate
CID 113427982
ethyl 2-cyano-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)acetate
CID 68517141
ethyl (2S)-2-(2-chloro-6-nitrophenyl)-2-cyanoacetate
CID 129405938
ethyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
CID 11086625
sodium;ethyl 2-cyano-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetate;hydride
CID 173183011
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanenitrile
CID 104507530
ethyl (2S)-2-cyano-2-(2,6-dimethyl-4-nitro-1-oxidopyridin-1-ium-3-yl)acetate
CID 124793739
ethyl 2-(2-chloro-4-nitrophenyl)-2-cyanoacetate
CID 113428002
ethyl 2-(4-acetamido-2-nitrophenyl)-2-cyanoacetate
CID 11694968
methyl 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate
CID 104507567
ethyl 2-cyano-2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)acetate
CID 104571347

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-2-cyanoacetate?
The IUPAC name of ethyl 2-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-2-cyanoacetate (CID 104571369) is ethyl 2-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-2-cyanoacetate.
What is the SMILES notation for ethyl 2-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-2-cyanoacetate?
The canonical SMILES for ethyl 2-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-2-cyanoacetate is CCOC(=O)C(C#N)c1ncc([N+](=O)[O-])c(C)c1Br.
What is the InChIKey of ethyl 2-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-2-cyanoacetate?
The InChIKey is QHKWAPHCODBDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O4/c1-3-19-11(16)7(4-13)10-9(12)6(2)8(5-14-10)15(17)18/h5,7H,3H2,1-2H3.
What are the key properties of ethyl 2-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-2-cyanoacetate?
ethyl 2-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-2-cyanoacetate has a molecular weight of 328.12 g/mol, XLogP of 2.23, 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-4-methyl-5-nitro-2-pyridinyl)-2-cyanoacetate is sourced from PubChem (CID 104571369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).