2-[(Z)-3-(4-bromophenyl)-3-chloroprop-2-enylidene]propanedioic acid

C12H8BrClO4 — CID 170873805

IUPAC2-[(Z)-3-(4-bromophenyl)-3-chloroprop-2-enylidene]propanedioic acid
SMILESO=C(O)C(=C/C=C(\Cl)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C12H8BrClO4/c13-8-3-1-7(2-4-8)10(14)6-5-9(11(15)16)12(17)18/h1-6H,(H,15,16)(H,17,18)/b10-6-
InChIKeyMDSVQHNCTJAMHV-POHAHGRESA-N
MW331.55 g/mol
LogP3.12
Rot. Bonds4

About 2-[(Z)-3-(4-bromophenyl)-3-chloroprop-2-enylidene]propanedioic acid

2-[(Z)-3-(4-bromophenyl)-3-chloroprop-2-enylidene]propanedioic acid (PubChem CID 170873805) has the molecular formula C12H8BrClO4 and a molecular weight of 331.55 g/mol. Its IUPAC name is 2-[(Z)-3-(4-bromophenyl)-3-chloroprop-2-enylidene]propanedioic acid.

Molecular Properties

Compound Name2-[(Z)-3-(4-bromophenyl)-3-chloroprop-2-enylidene]propanedioic acid
PubChem CID170873805
Molecular FormulaC12H8BrClO4
Molecular Weight331.55 g/mol
Exact Mass329.93
IUPAC Name2-[(Z)-3-(4-bromophenyl)-3-chloroprop-2-enylidene]propanedioic acid
SMILESO=C(O)C(=C/C=C(\Cl)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C12H8BrClO4/c13-8-3-1-7(2-4-8)10(14)6-5-9(11(15)16)12(17)18/h1-6H,(H,15,16)(H,17,18)/b10-6-
InChIKeyMDSVQHNCTJAMHV-POHAHGRESA-N
XLogP3.12
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.55
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3-(4-bromophenyl)-3-chloroprop-2-enylidene]propanedioic acid?
The IUPAC name of 2-[(Z)-3-(4-bromophenyl)-3-chloroprop-2-enylidene]propanedioic acid (CID 170873805) is 2-[(Z)-3-(4-bromophenyl)-3-chloroprop-2-enylidene]propanedioic acid.
What is the SMILES notation for 2-[(Z)-3-(4-bromophenyl)-3-chloroprop-2-enylidene]propanedioic acid?
The canonical SMILES for 2-[(Z)-3-(4-bromophenyl)-3-chloroprop-2-enylidene]propanedioic acid is O=C(O)C(=C/C=C(\Cl)c1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-[(Z)-3-(4-bromophenyl)-3-chloroprop-2-enylidene]propanedioic acid?
The InChIKey is MDSVQHNCTJAMHV-POHAHGRESA-N. The full InChI is InChI=1S/C12H8BrClO4/c13-8-3-1-7(2-4-8)10(14)6-5-9(11(15)16)12(17)18/h1-6H,(H,15,16)(H,17,18)/b10-6-.
What are the key properties of 2-[(Z)-3-(4-bromophenyl)-3-chloroprop-2-enylidene]propanedioic acid?
2-[(Z)-3-(4-bromophenyl)-3-chloroprop-2-enylidene]propanedioic acid has a molecular weight of 331.55 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-3-(4-bromophenyl)-3-chloroprop-2-enylidene]propanedioic acid is sourced from PubChem (CID 170873805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).