4-(2,2-dibromoethenyl)-2-methylbenzoic acid

C10H8Br2O2 — CID 170158021

IUPAC4-(2,2-dibromoethenyl)-2-methylbenzoic acid
SMILESCc1cc(C=C(Br)Br)ccc1C(=O)O
InChIInChI=1S/C10H8Br2O2/c1-6-4-7(5-9(11)12)2-3-8(6)10(13)14/h2-5H,1H3,(H,13,14)
InChIKeyVBAJEZIGMFKKNP-UHFFFAOYSA-N
MW319.98 g/mol
LogP3.78
Rot. Bonds2

About 4-(2,2-dibromoethenyl)-2-methylbenzoic acid

4-(2,2-dibromoethenyl)-2-methylbenzoic acid (PubChem CID 170158021) has the molecular formula C10H8Br2O2 and a molecular weight of 319.98 g/mol. Its IUPAC name is 4-(2,2-dibromoethenyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(2,2-dibromoethenyl)-2-methylbenzoic acid
PubChem CID170158021
Molecular FormulaC10H8Br2O2
Molecular Weight319.98 g/mol
Exact Mass317.89
IUPAC Name4-(2,2-dibromoethenyl)-2-methylbenzoic acid
SMILESCc1cc(C=C(Br)Br)ccc1C(=O)O
InChIInChI=1S/C10H8Br2O2/c1-6-4-7(5-9(11)12)2-3-8(6)10(13)14/h2-5H,1H3,(H,13,14)
InChIKeyVBAJEZIGMFKKNP-UHFFFAOYSA-N
XLogP3.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.98
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-(2,2-dibromoethenyl)-2-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

4-ethenyl-2-methylbenzoic acid;oxirane
CID 175584367
4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylbenzoic acid
CID 58390842
2-methyl-4-[(E)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]benzoic acid
CID 69186533
2-methyl-4-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478599
benzene-1,4-diol;4-hydroxy-2-methylbenzoic acid
CID 67940861
CID 162313209
CID 162313209
2-methyl-4-[2-(6-phenylnaphthalen-2-yl)ethenyl]benzoic acid
CID 67379456
4-chloro-2-methylbenzoic acid;ethane
CID 145482472
4-[2-(4-carboxy-3-methylphenyl)propan-2-yl]-2-methylbenzoic acid
CID 67542151
2-amino-4-(2-methylprop-1-enyl)benzoic acid
CID 138696621
4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phthalic acid
CID 139578158
4-(1-amino-2-oxopropyl)-2-methylbenzoic acid
CID 69415737

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dibromoethenyl)-2-methylbenzoic acid?
The IUPAC name of 4-(2,2-dibromoethenyl)-2-methylbenzoic acid (CID 170158021) is 4-(2,2-dibromoethenyl)-2-methylbenzoic acid.
What is the SMILES notation for 4-(2,2-dibromoethenyl)-2-methylbenzoic acid?
The canonical SMILES for 4-(2,2-dibromoethenyl)-2-methylbenzoic acid is Cc1cc(C=C(Br)Br)ccc1C(=O)O.
What is the InChIKey of 4-(2,2-dibromoethenyl)-2-methylbenzoic acid?
The InChIKey is VBAJEZIGMFKKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br2O2/c1-6-4-7(5-9(11)12)2-3-8(6)10(13)14/h2-5H,1H3,(H,13,14).
What are the key properties of 4-(2,2-dibromoethenyl)-2-methylbenzoic acid?
4-(2,2-dibromoethenyl)-2-methylbenzoic acid has a molecular weight of 319.98 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dibromoethenyl)-2-methylbenzoic acid is sourced from PubChem (CID 170158021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).