4-(2-bromo-4-nitrophenoxy)but-2-enoic acid

C10H8BrNO5 — CID 175545802

IUPAC4-(2-bromo-4-nitrophenoxy)but-2-enoic acid
SMILESO=C(O)C=CCOc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C10H8BrNO5/c11-8-6-7(12(15)16)3-4-9(8)17-5-1-2-10(13)14/h1-4,6H,5H2,(H,13,14)
InChIKeyDLUAOCZCDKGOAV-UHFFFAOYSA-N
MW302.08 g/mol
LogP2.38
Rot. Bonds5

About 4-(2-bromo-4-nitrophenoxy)but-2-enoic acid

4-(2-bromo-4-nitrophenoxy)but-2-enoic acid (PubChem CID 175545802) has the molecular formula C10H8BrNO5 and a molecular weight of 302.08 g/mol. Its IUPAC name is 4-(2-bromo-4-nitrophenoxy)but-2-enoic acid.

Molecular Properties

Compound Name4-(2-bromo-4-nitrophenoxy)but-2-enoic acid
PubChem CID175545802
Molecular FormulaC10H8BrNO5
Molecular Weight302.08 g/mol
Exact Mass300.96
IUPAC Name4-(2-bromo-4-nitrophenoxy)but-2-enoic acid
SMILESO=C(O)C=CCOc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C10H8BrNO5/c11-8-6-7(12(15)16)3-4-9(8)17-5-1-2-10(13)14/h1-4,6H,5H2,(H,13,14)
InChIKeyDLUAOCZCDKGOAV-UHFFFAOYSA-N
XLogP2.38
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.08
LogP ≤ 52.38
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

(E)-4-(2,6-dibromo-4-nitrophenoxy)but-2-enoic acid
CID 55065186
4-(2,5-dimethyl-4-nitrophenoxy)but-2-enoic acid
CID 76987974
ethyl (E)-4-(2-methyl-4-nitrophenoxy)but-2-enoate
CID 112705133
2-(2-bromo-4-nitrophenoxy)ethanamine;hydrochloride
CID 138985745
(E)-4-(2-chloro-4-nitrophenoxy)but-2-en-1-amine
CID 66046792
5-bromo-2-(2-bromo-4-nitrophenoxy)benzoic acid
CID 107730221
2-(2-bromo-4-nitrophenoxy)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 46502473
(E)-4-(5-nitro-1,3-dioxoisoindol-2-yl)but-2-enoic acid
CID 62343912
(E)-3-[2-(cyclopropylmethoxy)-5-nitrophenyl]prop-2-enoic acid
CID 29058005
(2R)-2-(2-bromo-5-nitrophenoxy)propanoic acid
CID 103338288
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2-bromo-4-nitrophenoxy)acetamide
CID 135643548
2-(2-bromo-4-nitrophenoxy)-N-[(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]acetamide
CID 3714973

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-nitrophenoxy)but-2-enoic acid?
The IUPAC name of 4-(2-bromo-4-nitrophenoxy)but-2-enoic acid (CID 175545802) is 4-(2-bromo-4-nitrophenoxy)but-2-enoic acid.
What is the SMILES notation for 4-(2-bromo-4-nitrophenoxy)but-2-enoic acid?
The canonical SMILES for 4-(2-bromo-4-nitrophenoxy)but-2-enoic acid is O=C(O)C=CCOc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 4-(2-bromo-4-nitrophenoxy)but-2-enoic acid?
The InChIKey is DLUAOCZCDKGOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO5/c11-8-6-7(12(15)16)3-4-9(8)17-5-1-2-10(13)14/h1-4,6H,5H2,(H,13,14).
What are the key properties of 4-(2-bromo-4-nitrophenoxy)but-2-enoic acid?
4-(2-bromo-4-nitrophenoxy)but-2-enoic acid has a molecular weight of 302.08 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-nitrophenoxy)but-2-enoic acid is sourced from PubChem (CID 175545802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).