(E)-4-(2,6-dibromo-4-nitrophenoxy)but-2-enoic acid

C10H7Br2NO5 — CID 55065186

IUPAC(E)-4-(2,6-dibromo-4-nitrophenoxy)but-2-enoic acid
SMILESO=C(O)/C=C/COc1c(Br)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C10H7Br2NO5/c11-7-4-6(13(16)17)5-8(12)10(7)18-3-1-2-9(14)15/h1-2,4-5H,3H2,(H,14,15)/b2-1+
InChIKeyOQTARVOKCCFXLN-OWOJBTEDSA-N
MW380.98 g/mol
LogP3.14
Rot. Bonds5

About (E)-4-(2,6-dibromo-4-nitrophenoxy)but-2-enoic acid

(E)-4-(2,6-dibromo-4-nitrophenoxy)but-2-enoic acid (PubChem CID 55065186) has the molecular formula C10H7Br2NO5 and a molecular weight of 380.98 g/mol. Its IUPAC name is (E)-4-(2,6-dibromo-4-nitrophenoxy)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2,6-dibromo-4-nitrophenoxy)but-2-enoic acid
PubChem CID55065186
Molecular FormulaC10H7Br2NO5
Molecular Weight380.98 g/mol
Exact Mass378.87
IUPAC Name(E)-4-(2,6-dibromo-4-nitrophenoxy)but-2-enoic acid
SMILESO=C(O)/C=C/COc1c(Br)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C10H7Br2NO5/c11-7-4-6(13(16)17)5-8(12)10(7)18-3-1-2-9(14)15/h1-2,4-5H,3H2,(H,14,15)/b2-1+
InChIKeyOQTARVOKCCFXLN-OWOJBTEDSA-N
XLogP3.14
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.98
LogP ≤ 53.14
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-(2-bromo-4-nitrophenoxy)but-2-enoic acid
CID 175545802
2-(2,6-dibromo-4-nitrophenoxy)acetaldehyde
CID 62032902
2-chloro-3-(2,6-dibromo-4-nitrophenoxy)propanoic acid
CID 113398047
4-(2,6-dibromo-4-nitrophenoxy)butanehydrazide
CID 55212631
2-amino-4-(2,6-dibromo-4-nitrophenoxy)butanoic acid
CID 63033176
1-cyclopropyl-2-(2,6-dibromo-4-nitrophenoxy)ethanone
CID 63906260
2-(2,6-dibromo-4-nitrophenoxy)acetonitrile
CID 53211610
2-amino-4-(2,6-dibromo-4-nitrophenoxy)-2-methylbutanoic acid
CID 62097654
1-cyclopentyl-2-(2,6-dibromo-4-nitrophenoxy)ethanone
CID 104751996
4-(2,5-dimethyl-4-nitrophenoxy)but-2-enoic acid
CID 76987974
methyl 2-(2-bromo-6-chloro-4-nitrophenoxy)acetate
CID 91674415
1,3-dibromo-2-(2,2-diethoxyethoxy)-5-nitrobenzene
CID 63629439

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,6-dibromo-4-nitrophenoxy)but-2-enoic acid?
The IUPAC name of (E)-4-(2,6-dibromo-4-nitrophenoxy)but-2-enoic acid (CID 55065186) is (E)-4-(2,6-dibromo-4-nitrophenoxy)but-2-enoic acid.
What is the SMILES notation for (E)-4-(2,6-dibromo-4-nitrophenoxy)but-2-enoic acid?
The canonical SMILES for (E)-4-(2,6-dibromo-4-nitrophenoxy)but-2-enoic acid is O=C(O)/C=C/COc1c(Br)cc([N+](=O)[O-])cc1Br.
What is the InChIKey of (E)-4-(2,6-dibromo-4-nitrophenoxy)but-2-enoic acid?
The InChIKey is OQTARVOKCCFXLN-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H7Br2NO5/c11-7-4-6(13(16)17)5-8(12)10(7)18-3-1-2-9(14)15/h1-2,4-5H,3H2,(H,14,15)/b2-1+.
What are the key properties of (E)-4-(2,6-dibromo-4-nitrophenoxy)but-2-enoic acid?
(E)-4-(2,6-dibromo-4-nitrophenoxy)but-2-enoic acid has a molecular weight of 380.98 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,6-dibromo-4-nitrophenoxy)but-2-enoic acid is sourced from PubChem (CID 55065186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).