(2E)-2-[(3-bromophenyl)methylidene]pentanedioic acid

C12H11BrO4 — CID 82160259

IUPAC(2E)-2-[(3-bromophenyl)methylidene]pentanedioic acid
SMILESO=C(O)CC/C(=C\c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C12H11BrO4/c13-10-3-1-2-8(7-10)6-9(12(16)17)4-5-11(14)15/h1-3,6-7H,4-5H2,(H,14,15)(H,16,17)/b9-6+
InChIKeyCAVRTAGUPOOCOW-RMKNXTFCSA-N
MW299.12 g/mol
LogP2.78
Rot. Bonds5

About (2E)-2-[(3-bromophenyl)methylidene]pentanedioic acid

(2E)-2-[(3-bromophenyl)methylidene]pentanedioic acid (PubChem CID 82160259) has the molecular formula C12H11BrO4 and a molecular weight of 299.12 g/mol. Its IUPAC name is (2E)-2-[(3-bromophenyl)methylidene]pentanedioic acid.

Molecular Properties

Compound Name(2E)-2-[(3-bromophenyl)methylidene]pentanedioic acid
PubChem CID82160259
Molecular FormulaC12H11BrO4
Molecular Weight299.12 g/mol
Exact Mass297.98
IUPAC Name(2E)-2-[(3-bromophenyl)methylidene]pentanedioic acid
SMILESO=C(O)CC/C(=C\c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C12H11BrO4/c13-10-3-1-2-8(7-10)6-9(12(16)17)4-5-11(14)15/h1-3,6-7H,4-5H2,(H,14,15)(H,16,17)/b9-6+
InChIKeyCAVRTAGUPOOCOW-RMKNXTFCSA-N
XLogP2.78
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(3-bromophenyl)methylidene]butanoic acid
CID 88925191
3-[2-[(3-bromophenyl)methylidene]butanoyloxy]propanoic acid
CID 175447032
(2E)-2-[(2-bromophenyl)methylidene]pentanedioic acid
CID 82160261
(2E)-2-[(4-chlorophenyl)methylidene]pentanedioic acid
CID 82159773
3-(3-bromophenyl)-2-methoxyprop-2-enoic acid
CID 67763636
(2E)-2-[(3-bromophenyl)methylidene]-3,3-dimethylbutanoic acid
CID 67317624
methyl (Z)-2-(bromomethyl)-3-(3-bromophenyl)prop-2-enoate
CID 11624149
(2E)-2-benzylidene-5-oxohexanoic acid
CID 134845903
(2E)-2-[(4-propan-2-ylphenyl)methylidene]pentanedioic acid
CID 94770615
5-(3-bromophenyl)-3-oxopent-4-enoic acid
CID 56997242
1-bromo-3-(2,2-difluoroethenyl)benzene
CID 11356427
1-bromo-3-[(E)-2-methylhept-1-enyl]benzene
CID 173028155

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3-bromophenyl)methylidene]pentanedioic acid?
The IUPAC name of (2E)-2-[(3-bromophenyl)methylidene]pentanedioic acid (CID 82160259) is (2E)-2-[(3-bromophenyl)methylidene]pentanedioic acid.
What is the SMILES notation for (2E)-2-[(3-bromophenyl)methylidene]pentanedioic acid?
The canonical SMILES for (2E)-2-[(3-bromophenyl)methylidene]pentanedioic acid is O=C(O)CC/C(=C\c1cccc(Br)c1)C(=O)O.
What is the InChIKey of (2E)-2-[(3-bromophenyl)methylidene]pentanedioic acid?
The InChIKey is CAVRTAGUPOOCOW-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H11BrO4/c13-10-3-1-2-8(7-10)6-9(12(16)17)4-5-11(14)15/h1-3,6-7H,4-5H2,(H,14,15)(H,16,17)/b9-6+.
What are the key properties of (2E)-2-[(3-bromophenyl)methylidene]pentanedioic acid?
(2E)-2-[(3-bromophenyl)methylidene]pentanedioic acid has a molecular weight of 299.12 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3-bromophenyl)methylidene]pentanedioic acid is sourced from PubChem (CID 82160259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).