(1R,6S,7R)-7-bromobicyclo[4.1.0]heptane-1-carboxylic acid

C8H11BrO2 — CID 162367757

IUPAC(1R,6S,7R)-7-bromobicyclo[4.1.0]heptane-1-carboxylic acid
SMILESO=C(O)[C@@]12CCCC[C@@H]1[C@H]2Br
InChIInChI=1S/C8H11BrO2/c9-6-5-3-1-2-4-8(5,6)7(10)11/h5-6H,1-4H2,(H,10,11)/t5-,6-,8+/m1/s1
InChIKeyCCLYQHANYNSLAN-JKMUOGBPSA-N
MW219.08 g/mol
LogP2.02
Rot. Bonds1

About (1R,6S,7R)-7-bromobicyclo[4.1.0]heptane-1-carboxylic acid

(1R,6S,7R)-7-bromobicyclo[4.1.0]heptane-1-carboxylic acid (PubChem CID 162367757) has the molecular formula C8H11BrO2 and a molecular weight of 219.08 g/mol. Its IUPAC name is (1R,6S,7R)-7-bromobicyclo[4.1.0]heptane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S,7R)-7-bromobicyclo[4.1.0]heptane-1-carboxylic acid
PubChem CID162367757
Molecular FormulaC8H11BrO2
Molecular Weight219.08 g/mol
Exact Mass217.99
IUPAC Name(1R,6S,7R)-7-bromobicyclo[4.1.0]heptane-1-carboxylic acid
SMILESO=C(O)[C@@]12CCCC[C@@H]1[C@H]2Br
InChIInChI=1S/C8H11BrO2/c9-6-5-3-1-2-4-8(5,6)7(10)11/h5-6H,1-4H2,(H,10,11)/t5-,6-,8+/m1/s1
InChIKeyCCLYQHANYNSLAN-JKMUOGBPSA-N
XLogP2.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.08
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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1-(2-hydroxycycloheptyl)cyclooctane-1-carboxylic acid
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trans-(1R,2R)-2-bromo-1-methylcyclopropane-1-carboxylic acid
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1-cyclohexyl-2-prop-2-enylcyclohexane-1-carboxylic acid
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1-methylcyclohexane-1,2-dicarboxylic acid;hydrochloride
CID 159985709
trans-(1S,2R)-2-amino-1-methylcycloheptane-1-carboxylic acid
CID 67314910
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CID 67314913

Frequently Asked Questions

What is the IUPAC name of (1R,6S,7R)-7-bromobicyclo[4.1.0]heptane-1-carboxylic acid?
The IUPAC name of (1R,6S,7R)-7-bromobicyclo[4.1.0]heptane-1-carboxylic acid (CID 162367757) is (1R,6S,7R)-7-bromobicyclo[4.1.0]heptane-1-carboxylic acid.
What is the SMILES notation for (1R,6S,7R)-7-bromobicyclo[4.1.0]heptane-1-carboxylic acid?
The canonical SMILES for (1R,6S,7R)-7-bromobicyclo[4.1.0]heptane-1-carboxylic acid is O=C(O)[C@@]12CCCC[C@@H]1[C@H]2Br.
What is the InChIKey of (1R,6S,7R)-7-bromobicyclo[4.1.0]heptane-1-carboxylic acid?
The InChIKey is CCLYQHANYNSLAN-JKMUOGBPSA-N. The full InChI is InChI=1S/C8H11BrO2/c9-6-5-3-1-2-4-8(5,6)7(10)11/h5-6H,1-4H2,(H,10,11)/t5-,6-,8+/m1/s1.
What are the key properties of (1R,6S,7R)-7-bromobicyclo[4.1.0]heptane-1-carboxylic acid?
(1R,6S,7R)-7-bromobicyclo[4.1.0]heptane-1-carboxylic acid has a molecular weight of 219.08 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,7R)-7-bromobicyclo[4.1.0]heptane-1-carboxylic acid is sourced from PubChem (CID 162367757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).