ethyl (E)-3-(5-bromo-3-nitro-2-pyridinyl)-2-methylprop-2-enoate

C11H11BrN2O4 — CID 166021861

IUPACethyl (E)-3-(5-bromo-3-nitro-2-pyridinyl)-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11BrN2O4/c1-3-18-11(15)7(2)4-9-10(14(16)17)5-8(12)6-13-9/h4-6H,3H2,1-2H3/b7-4+
InChIKeyPGUIFBMSZQDXJQ-QPJJXVBHSA-N
MW315.12 g/mol
LogP2.72
Rot. Bonds4

About ethyl (E)-3-(5-bromo-3-nitro-2-pyridinyl)-2-methylprop-2-enoate

ethyl (E)-3-(5-bromo-3-nitro-2-pyridinyl)-2-methylprop-2-enoate (PubChem CID 166021861) has the molecular formula C11H11BrN2O4 and a molecular weight of 315.12 g/mol. Its IUPAC name is ethyl (E)-3-(5-bromo-3-nitro-2-pyridinyl)-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(5-bromo-3-nitro-2-pyridinyl)-2-methylprop-2-enoate
PubChem CID166021861
Molecular FormulaC11H11BrN2O4
Molecular Weight315.12 g/mol
Exact Mass313.99
IUPAC Nameethyl (E)-3-(5-bromo-3-nitro-2-pyridinyl)-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11BrN2O4/c1-3-18-11(15)7(2)4-9-10(14(16)17)5-8(12)6-13-9/h4-6H,3H2,1-2H3/b7-4+
InChIKeyPGUIFBMSZQDXJQ-QPJJXVBHSA-N
XLogP2.72
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.12
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-(2-ethoxycarbonylbut-1-enyl)-5-nitropyridine-3-carboxylate
CID 158004649
6-[(Z)-2-cyclopropyl-3-ethoxy-3-oxoprop-1-enyl]-5-nitropyridine-3-carboxylic acid
CID 170561533
ethyl (Z)-3-(4-fluoro-3-nitrophenyl)-2-methylprop-2-enoate
CID 121002140
ethyl 2-[(4-bromo-2-nitrophenyl)methylidene]butanoate
CID 168984405
2-(5-bromo-3-nitro-2-pyridinyl)ethyl propanoate
CID 175284511
ethyl 5-(5-bromo-3-nitro-2-pyridinyl)-2-methylthiophene-3-carboxylate
CID 142563875
ethyl (E)-2-(4-bromo-2-nitrophenyl)-3-hydroxybut-2-enoate
CID 169304908
potassium (E)-3-ethoxy-1-(2-methoxy-5-nitro-4-pyridinyl)-3-oxoprop-1-en-2-olate
CID 45048612
ethyl (2S)-1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 58324356
ethyl 2-[(4-bromo-2-nitrophenoxy)methyl]prop-2-enoate
CID 65430147
ethyl 2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]prop-2-enoate
CID 79842764
ethyl (E)-2-methyl-3-(8-methyl-3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)prop-2-enoate
CID 11278538

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(5-bromo-3-nitro-2-pyridinyl)-2-methylprop-2-enoate?
The IUPAC name of ethyl (E)-3-(5-bromo-3-nitro-2-pyridinyl)-2-methylprop-2-enoate (CID 166021861) is ethyl (E)-3-(5-bromo-3-nitro-2-pyridinyl)-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(5-bromo-3-nitro-2-pyridinyl)-2-methylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-(5-bromo-3-nitro-2-pyridinyl)-2-methylprop-2-enoate is CCOC(=O)/C(C)=C/c1ncc(Br)cc1[N+](=O)[O-].
What is the InChIKey of ethyl (E)-3-(5-bromo-3-nitro-2-pyridinyl)-2-methylprop-2-enoate?
The InChIKey is PGUIFBMSZQDXJQ-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H11BrN2O4/c1-3-18-11(15)7(2)4-9-10(14(16)17)5-8(12)6-13-9/h4-6H,3H2,1-2H3/b7-4+.
What are the key properties of ethyl (E)-3-(5-bromo-3-nitro-2-pyridinyl)-2-methylprop-2-enoate?
ethyl (E)-3-(5-bromo-3-nitro-2-pyridinyl)-2-methylprop-2-enoate has a molecular weight of 315.12 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(5-bromo-3-nitro-2-pyridinyl)-2-methylprop-2-enoate is sourced from PubChem (CID 166021861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).