2-[3-(4-bromophenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid

C15H15BrO2 — CID 66898984

IUPAC2-[3-(4-bromophenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
SMILESO=C(O)CC1C2C=CC(C2)C1c1ccc(Br)cc1
InChIInChI=1S/C15H15BrO2/c16-12-5-3-9(4-6-12)15-11-2-1-10(7-11)13(15)8-14(17)18/h1-6,10-11,13,15H,7-8H2,(H,17,18)
InChIKeyYRDBJWPSPYWPNT-UHFFFAOYSA-N
MW307.19 g/mol
LogP3.83
Rot. Bonds3

About 2-[3-(4-bromophenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid

2-[3-(4-bromophenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid (PubChem CID 66898984) has the molecular formula C15H15BrO2 and a molecular weight of 307.19 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
PubChem CID66898984
Molecular FormulaC15H15BrO2
Molecular Weight307.19 g/mol
Exact Mass306.03
IUPAC Name2-[3-(4-bromophenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
SMILESO=C(O)CC1C2C=CC(C2)C1c1ccc(Br)cc1
InChIInChI=1S/C15H15BrO2/c16-12-5-3-9(4-6-12)15-11-2-1-10(7-11)13(15)8-14(17)18/h1-6,10-11,13,15H,7-8H2,(H,17,18)
InChIKeyYRDBJWPSPYWPNT-UHFFFAOYSA-N
XLogP3.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3,5-dimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
CID 67143346
2-[3-(4-chloro-3-nitrophenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
CID 66899005
3-(3-phenyl-2-bicyclo[2.2.1]hept-5-enyl)propanoic acid
CID 91467684
3-[3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid
CID 69020595
2-[3-(3,4,5-trimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
CID 66899180
2-[3-(2-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
CID 66898843
2-[2-(4-bromophenyl)cyclohexyl]acetic acid
CID 82251834
(1R,2R,6R,7R)-4-[(4-bromophenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124836504
3-(4-sulfanylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 91481868
phenyl-[(1R,2R,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone
CID 99951737
4-[(1R,2R,6S,7S)-3,5-dioxo-4-tricyclo[5.2.1.02,6]dec-8-enyl]benzoic acid
CID 100935166
(1S,2R,6S,7S)-4-[(4-bromoanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23309389

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid?
The IUPAC name of 2-[3-(4-bromophenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid (CID 66898984) is 2-[3-(4-bromophenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid.
What is the SMILES notation for 2-[3-(4-bromophenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid?
The canonical SMILES for 2-[3-(4-bromophenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid is O=C(O)CC1C2C=CC(C2)C1c1ccc(Br)cc1.
What is the InChIKey of 2-[3-(4-bromophenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid?
The InChIKey is YRDBJWPSPYWPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO2/c16-12-5-3-9(4-6-12)15-11-2-1-10(7-11)13(15)8-14(17)18/h1-6,10-11,13,15H,7-8H2,(H,17,18).
What are the key properties of 2-[3-(4-bromophenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid?
2-[3-(4-bromophenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid has a molecular weight of 307.19 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid is sourced from PubChem (CID 66898984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).