bromobenzene;4-methylbenzoic acid

C14H13BrO2 — CID 175243849

IUPACbromobenzene;4-methylbenzoic acid
SMILESBrc1ccccc1.Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C8H8O2.C6H5Br/c1-6-2-4-7(5-3-6)8(9)10;7-6-4-2-1-3-5-6/h2-5H,1H3,(H,9,10);1-5H
InChIKeyQRWKRWNDRCCWKK-UHFFFAOYSA-N
MW293.16 g/mol
LogP4.14
Rot. Bonds1

About bromobenzene;4-methylbenzoic acid

bromobenzene;4-methylbenzoic acid (PubChem CID 175243849) has the molecular formula C14H13BrO2 and a molecular weight of 293.16 g/mol. Its IUPAC name is bromobenzene;4-methylbenzoic acid.

Molecular Properties

Compound Namebromobenzene;4-methylbenzoic acid
PubChem CID175243849
Molecular FormulaC14H13BrO2
Molecular Weight293.16 g/mol
Exact Mass292.01
IUPAC Namebromobenzene;4-methylbenzoic acid
SMILESBrc1ccccc1.Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C8H8O2.C6H5Br/c1-6-2-4-7(5-3-6)8(9)10;7-6-4-2-1-3-5-6/h2-5H,1H3,(H,9,10);1-5H
InChIKeyQRWKRWNDRCCWKK-UHFFFAOYSA-N
XLogP4.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze bromobenzene;4-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzoic acid;4-methylbenzoic acid
CID 71272637
alumane;4-methylbenzoic acid
CID 173230362
CID 158355468
CID 158355468
indigane;4-methylbenzoic acid
CID 173230327
sodium 4-methylbenzoic acid
CID 164511663
cobalt;methane;4-methylbenzoic acid;terephthalic acid;1,4-xylene
CID 158793119
acetic acid;4-methylbenzoic acid
CID 68925030
anthracene;4-methylbenzoic acid
CID 175030135
4-methylbenzoic acid;molecular nitrogen;hydrochloride
CID 174650579
bis(4-tritylbenzoic acid);1,4-xylene
CID 139197830
4-bromobenzoic acid;copper
CID 67824318
acetaldehyde;4-methylbenzoic acid
CID 88694515

Frequently Asked Questions

What is the IUPAC name of bromobenzene;4-methylbenzoic acid?
The IUPAC name of bromobenzene;4-methylbenzoic acid (CID 175243849) is bromobenzene;4-methylbenzoic acid.
What is the SMILES notation for bromobenzene;4-methylbenzoic acid?
The canonical SMILES for bromobenzene;4-methylbenzoic acid is Brc1ccccc1.Cc1ccc(C(=O)O)cc1.
What is the InChIKey of bromobenzene;4-methylbenzoic acid?
The InChIKey is QRWKRWNDRCCWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C6H5Br/c1-6-2-4-7(5-3-6)8(9)10;7-6-4-2-1-3-5-6/h2-5H,1H3,(H,9,10);1-5H.
What are the key properties of bromobenzene;4-methylbenzoic acid?
bromobenzene;4-methylbenzoic acid has a molecular weight of 293.16 g/mol, XLogP of 4.14, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bromobenzene;4-methylbenzoic acid is sourced from PubChem (CID 175243849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).