(E)-3-(4-bromo-3-nitro-2-pyridinyl)prop-2-enoic acid

C8H5BrN2O4 — CID 133097952

IUPAC(E)-3-(4-bromo-3-nitro-2-pyridinyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1nccc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C8H5BrN2O4/c9-5-3-4-10-6(1-2-7(12)13)8(5)11(14)15/h1-4H,(H,12,13)/b2-1+
InChIKeyPDWRRYKYCNPOHN-OWOJBTEDSA-N
MW273.04 g/mol
LogP1.85
Rot. Bonds3

About (E)-3-(4-bromo-3-nitro-2-pyridinyl)prop-2-enoic acid

(E)-3-(4-bromo-3-nitro-2-pyridinyl)prop-2-enoic acid (PubChem CID 133097952) has the molecular formula C8H5BrN2O4 and a molecular weight of 273.04 g/mol. Its IUPAC name is (E)-3-(4-bromo-3-nitro-2-pyridinyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-bromo-3-nitro-2-pyridinyl)prop-2-enoic acid
PubChem CID133097952
Molecular FormulaC8H5BrN2O4
Molecular Weight273.04 g/mol
Exact Mass271.94
IUPAC Name(E)-3-(4-bromo-3-nitro-2-pyridinyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1nccc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C8H5BrN2O4/c9-5-3-4-10-6(1-2-7(12)13)8(5)11(14)15/h1-4H,(H,12,13)/b2-1+
InChIKeyPDWRRYKYCNPOHN-OWOJBTEDSA-N
XLogP1.85
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.04
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-bromo-3-nitropyridine-2-carbaldehyde
CID 90847348
(E)-3-[4-[(E)-2-carboxyethenyl]-2,3,5,6-tetranitrophenyl]prop-2-enoic acid
CID 126715279
3-(2-nitro-3-pyridinyl)prop-2-enoic acid
CID 169460459
(E)-3-(3-cyano-6-methyl-2-nitrophenyl)prop-2-enoic acid
CID 170996262
(E)-3-(3-bromo-2-fluoro-6-nitrophenyl)prop-2-enoic acid
CID 131611062
(E)-3-(6-methylisoquinolin-1-yl)prop-2-enoic acid
CID 82580115
(E)-3-(7-fluoroisoquinolin-1-yl)prop-2-enoic acid
CID 82580117
(E)-3-(6,8-difluoroisoquinolin-1-yl)prop-2-enoic acid
CID 82580125
(E)-3-(3-fluoro-2-pyridinyl)prop-2-enoic acid
CID 131350748
(E)-3-(3-chloro-2-nitrophenyl)prop-2-enoic acid
CID 22023214
(E)-3-(3-iodo-2-nitrophenyl)prop-2-enoic acid
CID 131526527
(2-bromo-3-nitro-4-pyridinyl)methanol
CID 119016998

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromo-3-nitro-2-pyridinyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-bromo-3-nitro-2-pyridinyl)prop-2-enoic acid (CID 133097952) is (E)-3-(4-bromo-3-nitro-2-pyridinyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-bromo-3-nitro-2-pyridinyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-bromo-3-nitro-2-pyridinyl)prop-2-enoic acid is O=C(O)/C=C/c1nccc(Br)c1[N+](=O)[O-].
What is the InChIKey of (E)-3-(4-bromo-3-nitro-2-pyridinyl)prop-2-enoic acid?
The InChIKey is PDWRRYKYCNPOHN-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H5BrN2O4/c9-5-3-4-10-6(1-2-7(12)13)8(5)11(14)15/h1-4H,(H,12,13)/b2-1+.
What are the key properties of (E)-3-(4-bromo-3-nitro-2-pyridinyl)prop-2-enoic acid?
(E)-3-(4-bromo-3-nitro-2-pyridinyl)prop-2-enoic acid has a molecular weight of 273.04 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromo-3-nitro-2-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 133097952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).