2-(2-bromo-3-cyano-6-formylphenyl)acetic acid

C10H6BrNO3 — CID 119021513

IUPAC2-(2-bromo-3-cyano-6-formylphenyl)acetic acid
SMILESN#Cc1ccc(C=O)c(CC(=O)O)c1Br
InChIInChI=1S/C10H6BrNO3/c11-10-6(4-12)1-2-7(5-13)8(10)3-9(14)15/h1-2,5H,3H2,(H,14,15)
InChIKeyVPEIPBUVWIOFAL-UHFFFAOYSA-N
MW268.07 g/mol
LogP1.76
Rot. Bonds3

About 2-(2-bromo-3-cyano-6-formylphenyl)acetic acid

2-(2-bromo-3-cyano-6-formylphenyl)acetic acid (PubChem CID 119021513) has the molecular formula C10H6BrNO3 and a molecular weight of 268.07 g/mol. Its IUPAC name is 2-(2-bromo-3-cyano-6-formylphenyl)acetic acid.

Molecular Properties

Compound Name2-(2-bromo-3-cyano-6-formylphenyl)acetic acid
PubChem CID119021513
Molecular FormulaC10H6BrNO3
Molecular Weight268.07 g/mol
Exact Mass266.95
IUPAC Name2-(2-bromo-3-cyano-6-formylphenyl)acetic acid
SMILESN#Cc1ccc(C=O)c(CC(=O)O)c1Br
InChIInChI=1S/C10H6BrNO3/c11-10-6(4-12)1-2-7(5-13)8(10)3-9(14)15/h1-2,5H,3H2,(H,14,15)
InChIKeyVPEIPBUVWIOFAL-UHFFFAOYSA-N
XLogP1.76
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.07
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-bromo-3-cyano-6-formylphenyl)acetate
CID 146675915
2-(2,6-dibromo-3-cyanophenyl)acetic acid
CID 130848799
2-(3-cyano-2-ethyl-6-formylphenyl)acetic acid
CID 135742903
2-(2-bromo-6-chloro-3-cyanophenyl)acetic acid
CID 119021333
2-[2-bromo-6-(chloromethyl)-3-cyanophenyl]acetic acid
CID 131555683
2-[2-bromo-3-cyano-6-(trifluoromethyl)phenyl]acetic acid
CID 119005861
2-(2-bromo-6-cyano-3-fluorophenyl)acetic acid
CID 118998908
2-[2-bromo-3-(bromomethyl)-6-cyanophenyl]acetic acid
CID 131471476
2-(3-bromo-4-cyano-2-fluorophenyl)acetic acid
CID 130776363
2-(2-bromo-4-cyano-3-fluorophenyl)acetic acid
CID 118999427
2-(6-bromo-3-cyano-2-methoxyphenyl)acetic acid
CID 131336357
2-(3-cyano-2-ethyl-4-formylphenyl)acetic acid
CID 135742901

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3-cyano-6-formylphenyl)acetic acid?
The IUPAC name of 2-(2-bromo-3-cyano-6-formylphenyl)acetic acid (CID 119021513) is 2-(2-bromo-3-cyano-6-formylphenyl)acetic acid.
What is the SMILES notation for 2-(2-bromo-3-cyano-6-formylphenyl)acetic acid?
The canonical SMILES for 2-(2-bromo-3-cyano-6-formylphenyl)acetic acid is N#Cc1ccc(C=O)c(CC(=O)O)c1Br.
What is the InChIKey of 2-(2-bromo-3-cyano-6-formylphenyl)acetic acid?
The InChIKey is VPEIPBUVWIOFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrNO3/c11-10-6(4-12)1-2-7(5-13)8(10)3-9(14)15/h1-2,5H,3H2,(H,14,15).
What are the key properties of 2-(2-bromo-3-cyano-6-formylphenyl)acetic acid?
2-(2-bromo-3-cyano-6-formylphenyl)acetic acid has a molecular weight of 268.07 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3-cyano-6-formylphenyl)acetic acid is sourced from PubChem (CID 119021513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).