3-bromo-2-cyanoindole-1-carboxylic acid

C10H5BrN2O2 — CID 90720047

IUPAC3-bromo-2-cyanoindole-1-carboxylic acid
SMILESN#Cc1c(Br)c2ccccc2n1C(=O)O
InChIInChI=1S/C10H5BrN2O2/c11-9-6-3-1-2-4-7(6)13(10(14)15)8(9)5-12/h1-4H,(H,14,15)
InChIKeyDABNHBGTDGFKCA-UHFFFAOYSA-N
MW265.07 g/mol
LogP2.80
Rot. Bonds

About 3-bromo-2-cyanoindole-1-carboxylic acid

3-bromo-2-cyanoindole-1-carboxylic acid (PubChem CID 90720047) has the molecular formula C10H5BrN2O2 and a molecular weight of 265.07 g/mol. Its IUPAC name is 3-bromo-2-cyanoindole-1-carboxylic acid.

Molecular Properties

Compound Name3-bromo-2-cyanoindole-1-carboxylic acid
PubChem CID90720047
Molecular FormulaC10H5BrN2O2
Molecular Weight265.07 g/mol
Exact Mass263.95
IUPAC Name3-bromo-2-cyanoindole-1-carboxylic acid
SMILESN#Cc1c(Br)c2ccccc2n1C(=O)O
InChIInChI=1S/C10H5BrN2O2/c11-9-6-3-1-2-4-7(6)13(10(14)15)8(9)5-12/h1-4H,(H,14,15)
InChIKeyDABNHBGTDGFKCA-UHFFFAOYSA-N
XLogP2.80
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.07
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-cyanoindole-1-carboxylic acid?
The IUPAC name of 3-bromo-2-cyanoindole-1-carboxylic acid (CID 90720047) is 3-bromo-2-cyanoindole-1-carboxylic acid.
What is the SMILES notation for 3-bromo-2-cyanoindole-1-carboxylic acid?
The canonical SMILES for 3-bromo-2-cyanoindole-1-carboxylic acid is N#Cc1c(Br)c2ccccc2n1C(=O)O.
What is the InChIKey of 3-bromo-2-cyanoindole-1-carboxylic acid?
The InChIKey is DABNHBGTDGFKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrN2O2/c11-9-6-3-1-2-4-7(6)13(10(14)15)8(9)5-12/h1-4H,(H,14,15).
What are the key properties of 3-bromo-2-cyanoindole-1-carboxylic acid?
3-bromo-2-cyanoindole-1-carboxylic acid has a molecular weight of 265.07 g/mol, XLogP of 2.80, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-cyanoindole-1-carboxylic acid is sourced from PubChem (CID 90720047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).