3-bromo-2-cyano-5-formylbenzoic acid

C9H4BrNO3 — CID 121227727

IUPAC3-bromo-2-cyano-5-formylbenzoic acid
SMILESN#Cc1c(Br)cc(C=O)cc1C(=O)O
InChIInChI=1S/C9H4BrNO3/c10-8-2-5(4-12)1-6(9(13)14)7(8)3-11/h1-2,4H,(H,13,14)
InChIKeyRMCXVLBRPXTKSQ-UHFFFAOYSA-N
MW254.04 g/mol
LogP1.83
Rot. Bonds2

About 3-bromo-2-cyano-5-formylbenzoic acid

3-bromo-2-cyano-5-formylbenzoic acid (PubChem CID 121227727) has the molecular formula C9H4BrNO3 and a molecular weight of 254.04 g/mol. Its IUPAC name is 3-bromo-2-cyano-5-formylbenzoic acid.

Molecular Properties

Compound Name3-bromo-2-cyano-5-formylbenzoic acid
PubChem CID121227727
Molecular FormulaC9H4BrNO3
Molecular Weight254.04 g/mol
Exact Mass252.94
IUPAC Name3-bromo-2-cyano-5-formylbenzoic acid
SMILESN#Cc1c(Br)cc(C=O)cc1C(=O)O
InChIInChI=1S/C9H4BrNO3/c10-8-2-5(4-12)1-6(9(13)14)7(8)3-11/h1-2,4H,(H,13,14)
InChIKeyRMCXVLBRPXTKSQ-UHFFFAOYSA-N
XLogP1.83
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.04
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-cyano-5-formylbenzoic acid?
The IUPAC name of 3-bromo-2-cyano-5-formylbenzoic acid (CID 121227727) is 3-bromo-2-cyano-5-formylbenzoic acid.
What is the SMILES notation for 3-bromo-2-cyano-5-formylbenzoic acid?
The canonical SMILES for 3-bromo-2-cyano-5-formylbenzoic acid is N#Cc1c(Br)cc(C=O)cc1C(=O)O.
What is the InChIKey of 3-bromo-2-cyano-5-formylbenzoic acid?
The InChIKey is RMCXVLBRPXTKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrNO3/c10-8-2-5(4-12)1-6(9(13)14)7(8)3-11/h1-2,4H,(H,13,14).
What are the key properties of 3-bromo-2-cyano-5-formylbenzoic acid?
3-bromo-2-cyano-5-formylbenzoic acid has a molecular weight of 254.04 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-cyano-5-formylbenzoic acid is sourced from PubChem (CID 121227727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).