(1R,1aR,6aS)-5-bromo-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid

C11H9BrO2 — CID 125449039

IUPAC(1R,1aR,6aS)-5-bromo-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2Cc3c(Br)cccc3[C@H]21
InChIInChI=1S/C11H9BrO2/c12-8-3-1-2-5-6(8)4-7-9(5)10(7)11(13)14/h1-3,7,9-10H,4H2,(H,13,14)/t7-,9+,10+/m0/s1
InChIKeyGPDGZULMFPEJED-FXBDTBDDSA-N
MW253.09 g/mol
LogP2.42
Rot. Bonds1

About (1R,1aR,6aS)-5-bromo-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid

(1R,1aR,6aS)-5-bromo-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid (PubChem CID 125449039) has the molecular formula C11H9BrO2 and a molecular weight of 253.09 g/mol. Its IUPAC name is (1R,1aR,6aS)-5-bromo-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,1aR,6aS)-5-bromo-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
PubChem CID125449039
Molecular FormulaC11H9BrO2
Molecular Weight253.09 g/mol
Exact Mass251.98
IUPAC Name(1R,1aR,6aS)-5-bromo-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2Cc3c(Br)cccc3[C@H]21
InChIInChI=1S/C11H9BrO2/c12-8-3-1-2-5-6(8)4-7-9(5)10(7)11(13)14/h1-3,7,9-10H,4H2,(H,13,14)/t7-,9+,10+/m0/s1
InChIKeyGPDGZULMFPEJED-FXBDTBDDSA-N
XLogP2.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.09
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,1aR,6aS)-5-bromo-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The IUPAC name of (1R,1aR,6aS)-5-bromo-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid (CID 125449039) is (1R,1aR,6aS)-5-bromo-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid.
What is the SMILES notation for (1R,1aR,6aS)-5-bromo-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The canonical SMILES for (1R,1aR,6aS)-5-bromo-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid is O=C(O)[C@@H]1[C@H]2Cc3c(Br)cccc3[C@H]21.
What is the InChIKey of (1R,1aR,6aS)-5-bromo-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The InChIKey is GPDGZULMFPEJED-FXBDTBDDSA-N. The full InChI is InChI=1S/C11H9BrO2/c12-8-3-1-2-5-6(8)4-7-9(5)10(7)11(13)14/h1-3,7,9-10H,4H2,(H,13,14)/t7-,9+,10+/m0/s1.
What are the key properties of (1R,1aR,6aS)-5-bromo-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
(1R,1aR,6aS)-5-bromo-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid has a molecular weight of 253.09 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,1aR,6aS)-5-bromo-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid is sourced from PubChem (CID 125449039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).