1-(5-bromo-3-pyridinyl)cyclopropane-1-carboxylic acid

C9H8BrNO2 — CID 59578416

IUPAC1-(5-bromo-3-pyridinyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2cncc(Br)c2)CC1
InChIInChI=1S/C9H8BrNO2/c10-7-3-6(4-11-5-7)9(1-2-9)8(12)13/h3-5H,1-2H2,(H,12,13)
InChIKeyIWOCHOGYZNRHGW-UHFFFAOYSA-N
MW242.07 g/mol
LogP1.96
Rot. Bonds2

About 1-(5-bromo-3-pyridinyl)cyclopropane-1-carboxylic acid

1-(5-bromo-3-pyridinyl)cyclopropane-1-carboxylic acid (PubChem CID 59578416) has the molecular formula C9H8BrNO2 and a molecular weight of 242.07 g/mol. Its IUPAC name is 1-(5-bromo-3-pyridinyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-3-pyridinyl)cyclopropane-1-carboxylic acid
PubChem CID59578416
Molecular FormulaC9H8BrNO2
Molecular Weight242.07 g/mol
Exact Mass240.97
IUPAC Name1-(5-bromo-3-pyridinyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2cncc(Br)c2)CC1
InChIInChI=1S/C9H8BrNO2/c10-7-3-6(4-11-5-7)9(1-2-9)8(12)13/h3-5H,1-2H2,(H,12,13)
InChIKeyIWOCHOGYZNRHGW-UHFFFAOYSA-N
XLogP1.96
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.07
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-pyridinyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(5-bromo-3-pyridinyl)cyclopropane-1-carboxylic acid (CID 59578416) is 1-(5-bromo-3-pyridinyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-3-pyridinyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(5-bromo-3-pyridinyl)cyclopropane-1-carboxylic acid is O=C(O)C1(c2cncc(Br)c2)CC1.
What is the InChIKey of 1-(5-bromo-3-pyridinyl)cyclopropane-1-carboxylic acid?
The InChIKey is IWOCHOGYZNRHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO2/c10-7-3-6(4-11-5-7)9(1-2-9)8(12)13/h3-5H,1-2H2,(H,12,13).
What are the key properties of 1-(5-bromo-3-pyridinyl)cyclopropane-1-carboxylic acid?
1-(5-bromo-3-pyridinyl)cyclopropane-1-carboxylic acid has a molecular weight of 242.07 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-pyridinyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59578416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).