2-[2-[(3-bromo-4-chlorophenyl)methyl]imidazol-1-yl]acetic acid

C12H10BrClN2O2 — CID 82560293

IUPAC2-[2-[(3-bromo-4-chlorophenyl)methyl]imidazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccnc1Cc1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H10BrClN2O2/c13-9-5-8(1-2-10(9)14)6-11-15-3-4-16(11)7-12(17)18/h1-5H,6-7H2,(H,17,18)
InChIKeyNYMDQZDWRYZVOO-UHFFFAOYSA-N
MW329.58 g/mol
LogP2.97
Rot. Bonds4

About 2-[2-[(3-bromo-4-chlorophenyl)methyl]imidazol-1-yl]acetic acid

2-[2-[(3-bromo-4-chlorophenyl)methyl]imidazol-1-yl]acetic acid (PubChem CID 82560293) has the molecular formula C12H10BrClN2O2 and a molecular weight of 329.58 g/mol. Its IUPAC name is 2-[2-[(3-bromo-4-chlorophenyl)methyl]imidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-bromo-4-chlorophenyl)methyl]imidazol-1-yl]acetic acid
PubChem CID82560293
Molecular FormulaC12H10BrClN2O2
Molecular Weight329.58 g/mol
Exact Mass327.96
IUPAC Name2-[2-[(3-bromo-4-chlorophenyl)methyl]imidazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccnc1Cc1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H10BrClN2O2/c13-9-5-8(1-2-10(9)14)6-11-15-3-4-16(11)7-12(17)18/h1-5H,6-7H2,(H,17,18)
InChIKeyNYMDQZDWRYZVOO-UHFFFAOYSA-N
XLogP2.97
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.58
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromo-4-chlorophenyl)methyl]-1-(2,2,2-trifluoroethyl)imidazole
CID 82561970
2-[2-[(4-aminophenyl)methyl]imidazol-1-yl]acetic acid
CID 82558589
2-[(3-bromo-4-chlorophenyl)methyl]-1-methylimidazole
CID 82561964
2-[2-[(2-chlorophenyl)methyl]imidazol-1-yl]acetic acid
CID 82560014
2-[2-[[4-(dimethylamino)phenyl]methyl]imidazol-1-yl]acetic acid
CID 82560223
methyl 2-[2-[(3-bromo-4-chlorophenyl)methyl]imidazol-1-yl]propanoate
CID 82561110
2-[2-[(2-aminophenyl)methyl]imidazol-1-yl]acetic acid
CID 82558769
2-[(4-bromophenyl)methyl]-1-[(3,4-dichlorophenyl)methyl]imidazole
CID 82561862
2-[2-(pyridin-2-ylmethyl)imidazol-1-yl]acetic acid
CID 82560133
2-[2-[(3,5-dichlorophenyl)methyl]imidazol-1-yl]acetamide
CID 82558466
1-[(4-bromophenyl)methyl]-2-[(3,5-dichlorophenyl)methyl]imidazole
CID 82561962
[2-chloro-5-[(1-ethylimidazol-2-yl)methyl]phenyl]methanamine
CID 114076779

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-bromo-4-chlorophenyl)methyl]imidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[(3-bromo-4-chlorophenyl)methyl]imidazol-1-yl]acetic acid (CID 82560293) is 2-[2-[(3-bromo-4-chlorophenyl)methyl]imidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(3-bromo-4-chlorophenyl)methyl]imidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(3-bromo-4-chlorophenyl)methyl]imidazol-1-yl]acetic acid is O=C(O)Cn1ccnc1Cc1ccc(Cl)c(Br)c1.
What is the InChIKey of 2-[2-[(3-bromo-4-chlorophenyl)methyl]imidazol-1-yl]acetic acid?
The InChIKey is NYMDQZDWRYZVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN2O2/c13-9-5-8(1-2-10(9)14)6-11-15-3-4-16(11)7-12(17)18/h1-5H,6-7H2,(H,17,18).
What are the key properties of 2-[2-[(3-bromo-4-chlorophenyl)methyl]imidazol-1-yl]acetic acid?
2-[2-[(3-bromo-4-chlorophenyl)methyl]imidazol-1-yl]acetic acid has a molecular weight of 329.58 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-bromo-4-chlorophenyl)methyl]imidazol-1-yl]acetic acid is sourced from PubChem (CID 82560293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).