(Z)-4-(3-bromo-5-nitrophenoxy)-2-ethylbut-2-enoic acid

C12H12BrNO5 — CID 103588428

IUPAC(Z)-4-(3-bromo-5-nitrophenoxy)-2-ethylbut-2-enoic acid
SMILESCC/C(=C/COc1cc(Br)cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C12H12BrNO5/c1-2-8(12(15)16)3-4-19-11-6-9(13)5-10(7-11)14(17)18/h3,5-7H,2,4H2,1H3,(H,15,16)/b8-3-
InChIKeyAVSRZKZLNFGPJS-BAQGIRSFSA-N
MW330.13 g/mol
LogP3.16
Rot. Bonds6

About (Z)-4-(3-bromo-5-nitrophenoxy)-2-ethylbut-2-enoic acid

(Z)-4-(3-bromo-5-nitrophenoxy)-2-ethylbut-2-enoic acid (PubChem CID 103588428) has the molecular formula C12H12BrNO5 and a molecular weight of 330.13 g/mol. Its IUPAC name is (Z)-4-(3-bromo-5-nitrophenoxy)-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(3-bromo-5-nitrophenoxy)-2-ethylbut-2-enoic acid
PubChem CID103588428
Molecular FormulaC12H12BrNO5
Molecular Weight330.13 g/mol
Exact Mass328.99
IUPAC Name(Z)-4-(3-bromo-5-nitrophenoxy)-2-ethylbut-2-enoic acid
SMILESCC/C(=C/COc1cc(Br)cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C12H12BrNO5/c1-2-8(12(15)16)3-4-19-11-6-9(13)5-10(7-11)14(17)18/h3,5-7H,2,4H2,1H3,(H,15,16)/b8-3-
InChIKeyAVSRZKZLNFGPJS-BAQGIRSFSA-N
XLogP3.16
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.13
LogP ≤ 53.16
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'}

Analyze (Z)-4-(3-bromo-5-nitrophenoxy)-2-ethylbut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-4-(3-methyl-4-nitrophenoxy)but-2-enoic acid
CID 77100508
(E)-4-(3-bromo-5-nitrophenoxy)but-2-en-1-amine
CID 103588700
2-amino-5-(3-bromo-5-nitrophenoxy)-2-ethylpentanoic acid
CID 106807206
1-bromo-3-(3-bromopropoxy)-5-nitrobenzene
CID 103588530
methyl 3-(3-bromo-5-nitrophenoxy)propanoate
CID 103588445
(3-bromo-5-nitrophenyl) 2-aminobutanoate
CID 174295224
4-(2,5-dimethyl-4-nitrophenoxy)-2-ethylbut-2-enoic acid
CID 77100700
9-(3-bromo-5-nitrophenoxy)nonane-1-thiol
CID 103589603
1-bromo-3-(5-chloropentoxy)-5-nitrobenzene
CID 103588512
1-bromo-3-(2,2-diethoxyethoxy)-5-nitrobenzene
CID 103588990
4-[(3-bromo-5-nitrophenoxy)methyl]benzoic acid
CID 103588410
ethyl 5-(3-bromo-5-nitrophenoxy)-4-oxopentanoate
CID 103588952

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(3-bromo-5-nitrophenoxy)-2-ethylbut-2-enoic acid?
The IUPAC name of (Z)-4-(3-bromo-5-nitrophenoxy)-2-ethylbut-2-enoic acid (CID 103588428) is (Z)-4-(3-bromo-5-nitrophenoxy)-2-ethylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-(3-bromo-5-nitrophenoxy)-2-ethylbut-2-enoic acid?
The canonical SMILES for (Z)-4-(3-bromo-5-nitrophenoxy)-2-ethylbut-2-enoic acid is CC/C(=C/COc1cc(Br)cc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of (Z)-4-(3-bromo-5-nitrophenoxy)-2-ethylbut-2-enoic acid?
The InChIKey is AVSRZKZLNFGPJS-BAQGIRSFSA-N. The full InChI is InChI=1S/C12H12BrNO5/c1-2-8(12(15)16)3-4-19-11-6-9(13)5-10(7-11)14(17)18/h3,5-7H,2,4H2,1H3,(H,15,16)/b8-3-.
What are the key properties of (Z)-4-(3-bromo-5-nitrophenoxy)-2-ethylbut-2-enoic acid?
(Z)-4-(3-bromo-5-nitrophenoxy)-2-ethylbut-2-enoic acid has a molecular weight of 330.13 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(3-bromo-5-nitrophenoxy)-2-ethylbut-2-enoic acid is sourced from PubChem (CID 103588428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).