2-[(3-bromo-4-hydroxyphenyl)methylidene]butanoic acid

C11H11BrO3 — CID 67390376

IUPAC2-[(3-bromo-4-hydroxyphenyl)methylidene]butanoic acid
SMILESCCC(=Cc1ccc(O)c(Br)c1)C(=O)O
InChIInChI=1S/C11H11BrO3/c1-2-8(11(14)15)5-7-3-4-10(13)9(12)6-7/h3-6,13H,2H2,1H3,(H,14,15)
InChIKeyNNRMDPQUAQYXBC-UHFFFAOYSA-N
MW271.11 g/mol
LogP3.03
Rot. Bonds3

About 2-[(3-bromo-4-hydroxyphenyl)methylidene]butanoic acid

2-[(3-bromo-4-hydroxyphenyl)methylidene]butanoic acid (PubChem CID 67390376) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is 2-[(3-bromo-4-hydroxyphenyl)methylidene]butanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-hydroxyphenyl)methylidene]butanoic acid
PubChem CID67390376
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Name2-[(3-bromo-4-hydroxyphenyl)methylidene]butanoic acid
SMILESCCC(=Cc1ccc(O)c(Br)c1)C(=O)O
InChIInChI=1S/C11H11BrO3/c1-2-8(11(14)15)5-7-3-4-10(13)9(12)6-7/h3-6,13H,2H2,1H3,(H,14,15)
InChIKeyNNRMDPQUAQYXBC-UHFFFAOYSA-N
XLogP3.03
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 53.03
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

2-[(4-hydroxy-3-methylphenyl)methylidene]butanoic acid
CID 67390868
(2Z)-2-[(3-bromophenyl)methylidene]butanoic acid
CID 88925191
2-bromo-4-(2,2-dibromoethenyl)phenol
CID 87569925
(2E)-2-[(4-amino-3-fluorophenyl)methylidene]butanoic acid
CID 141433671
2-[[4-(dimethylamino)phenyl]methylidene]butanoic acid
CID 74251589
2-(aminomethyl)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 78137091
(2E)-2-[(1-methylindol-6-yl)methylidene]butanoic acid
CID 67290795
(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-methoxy-4-oxobutanoic acid
CID 57390741
2-[(3,4-dihydroxyphenyl)methylidene]-5-methylhex-4-enoic acid
CID 67411893
(E)-2-benzoyl-3-(3-bromo-4-hydroxyphenyl)prop-2-enenitrile
CID 21381885
2-[[3-(aminomethyl)phenyl]methylidene]butanoic acid;hydrochloride
CID 142760496
4-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methylidene]pentanoic acid
CID 175346635

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-hydroxyphenyl)methylidene]butanoic acid?
The IUPAC name of 2-[(3-bromo-4-hydroxyphenyl)methylidene]butanoic acid (CID 67390376) is 2-[(3-bromo-4-hydroxyphenyl)methylidene]butanoic acid.
What is the SMILES notation for 2-[(3-bromo-4-hydroxyphenyl)methylidene]butanoic acid?
The canonical SMILES for 2-[(3-bromo-4-hydroxyphenyl)methylidene]butanoic acid is CCC(=Cc1ccc(O)c(Br)c1)C(=O)O.
What is the InChIKey of 2-[(3-bromo-4-hydroxyphenyl)methylidene]butanoic acid?
The InChIKey is NNRMDPQUAQYXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-2-8(11(14)15)5-7-3-4-10(13)9(12)6-7/h3-6,13H,2H2,1H3,(H,14,15).
What are the key properties of 2-[(3-bromo-4-hydroxyphenyl)methylidene]butanoic acid?
2-[(3-bromo-4-hydroxyphenyl)methylidene]butanoic acid has a molecular weight of 271.11 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-hydroxyphenyl)methylidene]butanoic acid is sourced from PubChem (CID 67390376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).