(Z)-2-(2,3,4-tribromophenyl)but-2-enedioic acid

C10H5Br3O4 — CID 151067842

IUPAC(Z)-2-(2,3,4-tribromophenyl)but-2-enedioic acid
SMILESO=C(O)/C=C(\C(=O)O)c1ccc(Br)c(Br)c1Br
InChIInChI=1S/C10H5Br3O4/c11-6-2-1-4(8(12)9(6)13)5(10(16)17)3-7(14)15/h1-3H,(H,14,15)(H,16,17)/b5-3-
InChIKeyMHMSJTHHJMOHAE-HYXAFXHYSA-N
MW428.86 g/mol
LogP3.53
Rot. Bonds3

About (Z)-2-(2,3,4-tribromophenyl)but-2-enedioic acid

(Z)-2-(2,3,4-tribromophenyl)but-2-enedioic acid (PubChem CID 151067842) has the molecular formula C10H5Br3O4 and a molecular weight of 428.86 g/mol. Its IUPAC name is (Z)-2-(2,3,4-tribromophenyl)but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-(2,3,4-tribromophenyl)but-2-enedioic acid
PubChem CID151067842
Molecular FormulaC10H5Br3O4
Molecular Weight428.86 g/mol
Exact Mass425.77
IUPAC Name(Z)-2-(2,3,4-tribromophenyl)but-2-enedioic acid
SMILESO=C(O)/C=C(\C(=O)O)c1ccc(Br)c(Br)c1Br
InChIInChI=1S/C10H5Br3O4/c11-6-2-1-4(8(12)9(6)13)5(10(16)17)3-7(14)15/h1-3H,(H,14,15)(H,16,17)/b5-3-
InChIKeyMHMSJTHHJMOHAE-HYXAFXHYSA-N
XLogP3.53
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.86
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(4-bromophenyl)but-2-enedioic acid
CID 11777948
4-amino-4-oxo-2,3-bis(2,3,4-tribromophenyl)but-2-enoic acid
CID 173205307
ethoxyethane;2,3,4-tribromobenzoic acid
CID 67917078
ethene;(Z)-2-naphthalen-1-ylbut-2-enedioic acid
CID 175176672
1,2,3-tribromo-4-[(Z)-1-phenylprop-1-enyl]benzene
CID 56606420
(Z)-2-(4-iodophenyl)but-2-enedioic acid
CID 138690154
(E)-2,3-bis(2,3,4-tribromophenoxy)but-2-enedioic acid
CID 21396886
2,4-dibromo-3-hydroxybenzoic acid
CID 14851210
2,3,6-tribromobenzoic acid
CID 10948351
(E)-2-[2-[(E)-1,2-dicarboxyethenyl]quinolin-3-yl]but-2-enedioic acid
CID 150385292
3,4-dibromo-2-methoxybenzoic acid
CID 171002402
3,4-dibromo-2-cyanobenzoic acid
CID 119012767

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2,3,4-tribromophenyl)but-2-enedioic acid?
The IUPAC name of (Z)-2-(2,3,4-tribromophenyl)but-2-enedioic acid (CID 151067842) is (Z)-2-(2,3,4-tribromophenyl)but-2-enedioic acid.
What is the SMILES notation for (Z)-2-(2,3,4-tribromophenyl)but-2-enedioic acid?
The canonical SMILES for (Z)-2-(2,3,4-tribromophenyl)but-2-enedioic acid is O=C(O)/C=C(\C(=O)O)c1ccc(Br)c(Br)c1Br.
What is the InChIKey of (Z)-2-(2,3,4-tribromophenyl)but-2-enedioic acid?
The InChIKey is MHMSJTHHJMOHAE-HYXAFXHYSA-N. The full InChI is InChI=1S/C10H5Br3O4/c11-6-2-1-4(8(12)9(6)13)5(10(16)17)3-7(14)15/h1-3H,(H,14,15)(H,16,17)/b5-3-.
What are the key properties of (Z)-2-(2,3,4-tribromophenyl)but-2-enedioic acid?
(Z)-2-(2,3,4-tribromophenyl)but-2-enedioic acid has a molecular weight of 428.86 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2,3,4-tribromophenyl)but-2-enedioic acid is sourced from PubChem (CID 151067842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).