(1S,2S,4R)-2-bromo-4-(bromomethyl)-7,7-dimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylic acid

C11H14Br2O3 — CID 98135264

IUPAC(1S,2S,4R)-2-bromo-4-(bromomethyl)-7,7-dimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylic acid
SMILESCC1(C)[C@]2(CBr)CC[C@]1(C(=O)O)[C@H](Br)C2=O
InChIInChI=1S/C11H14Br2O3/c1-9(2)10(5-12)3-4-11(9,8(15)16)6(13)7(10)14/h6H,3-5H2,1-2H3,(H,15,16)/t6-,10+,11-/m1/s1
InChIKeyMFQZVXXGEBQQQI-LIEZGIJOSA-N
MW354.04 g/mol
LogP2.60
Rot. Bonds2

About (1S,2S,4R)-2-bromo-4-(bromomethyl)-7,7-dimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylic acid

(1S,2S,4R)-2-bromo-4-(bromomethyl)-7,7-dimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 98135264) has the molecular formula C11H14Br2O3 and a molecular weight of 354.04 g/mol. Its IUPAC name is (1S,2S,4R)-2-bromo-4-(bromomethyl)-7,7-dimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4R)-2-bromo-4-(bromomethyl)-7,7-dimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylic acid
PubChem CID98135264
Molecular FormulaC11H14Br2O3
Molecular Weight354.04 g/mol
Exact Mass351.93
IUPAC Name(1S,2S,4R)-2-bromo-4-(bromomethyl)-7,7-dimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylic acid
SMILESCC1(C)[C@]2(CBr)CC[C@]1(C(=O)O)[C@H](Br)C2=O
InChIInChI=1S/C11H14Br2O3/c1-9(2)10(5-12)3-4-11(9,8(15)16)6(13)7(10)14/h6H,3-5H2,1-2H3,(H,15,16)/t6-,10+,11-/m1/s1
InChIKeyMFQZVXXGEBQQQI-LIEZGIJOSA-N
XLogP2.60
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.04
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-2-bromo-4-(bromomethyl)-7,7-dimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylic acid?
The IUPAC name of (1S,2S,4R)-2-bromo-4-(bromomethyl)-7,7-dimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylic acid (CID 98135264) is (1S,2S,4R)-2-bromo-4-(bromomethyl)-7,7-dimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,4R)-2-bromo-4-(bromomethyl)-7,7-dimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylic acid?
The canonical SMILES for (1S,2S,4R)-2-bromo-4-(bromomethyl)-7,7-dimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylic acid is CC1(C)[C@]2(CBr)CC[C@]1(C(=O)O)[C@H](Br)C2=O.
What is the InChIKey of (1S,2S,4R)-2-bromo-4-(bromomethyl)-7,7-dimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylic acid?
The InChIKey is MFQZVXXGEBQQQI-LIEZGIJOSA-N. The full InChI is InChI=1S/C11H14Br2O3/c1-9(2)10(5-12)3-4-11(9,8(15)16)6(13)7(10)14/h6H,3-5H2,1-2H3,(H,15,16)/t6-,10+,11-/m1/s1.
What are the key properties of (1S,2S,4R)-2-bromo-4-(bromomethyl)-7,7-dimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylic acid?
(1S,2S,4R)-2-bromo-4-(bromomethyl)-7,7-dimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 354.04 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-2-bromo-4-(bromomethyl)-7,7-dimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 98135264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).