3-bromobenzoic acid;ethane

C11H17BrO2 — CID 143530590

IUPAC3-bromobenzoic acid;ethane
SMILESCC.CC.O=C(O)c1cccc(Br)c1
InChIInChI=1S/C7H5BrO2.2C2H6/c8-6-3-1-2-5(4-6)7(9)10;2*1-2/h1-4H,(H,9,10);2*1-2H3
InChIKeyTVMQGBJGYCQBPO-UHFFFAOYSA-N
MW261.16 g/mol
LogP4.20
Rot. Bonds1

About 3-bromobenzoic acid;ethane

3-bromobenzoic acid;ethane (PubChem CID 143530590) has the molecular formula C11H17BrO2 and a molecular weight of 261.16 g/mol. Its IUPAC name is 3-bromobenzoic acid;ethane.

Molecular Properties

Compound Name3-bromobenzoic acid;ethane
PubChem CID143530590
Molecular FormulaC11H17BrO2
Molecular Weight261.16 g/mol
Exact Mass260.04
IUPAC Name3-bromobenzoic acid;ethane
SMILESCC.CC.O=C(O)c1cccc(Br)c1
InChIInChI=1S/C7H5BrO2.2C2H6/c8-6-3-1-2-5(4-6)7(9)10;2*1-2/h1-4H,(H,9,10);2*1-2H3
InChIKeyTVMQGBJGYCQBPO-UHFFFAOYSA-N
XLogP4.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.16
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromobenzoic acid;ethane?
The IUPAC name of 3-bromobenzoic acid;ethane (CID 143530590) is 3-bromobenzoic acid;ethane.
What is the SMILES notation for 3-bromobenzoic acid;ethane?
The canonical SMILES for 3-bromobenzoic acid;ethane is CC.CC.O=C(O)c1cccc(Br)c1.
What is the InChIKey of 3-bromobenzoic acid;ethane?
The InChIKey is TVMQGBJGYCQBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrO2.2C2H6/c8-6-3-1-2-5(4-6)7(9)10;2*1-2/h1-4H,(H,9,10);2*1-2H3.
What are the key properties of 3-bromobenzoic acid;ethane?
3-bromobenzoic acid;ethane has a molecular weight of 261.16 g/mol, XLogP of 4.20, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromobenzoic acid;ethane is sourced from PubChem (CID 143530590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).