2-[3-benzyl-5-chloro-2-(2-nitrophenyl)imidazol-4-yl]acetic acid

C18H14ClN3O4 — CID 12822133

IUPAC2-[3-benzyl-5-chloro-2-(2-nitrophenyl)imidazol-4-yl]acetic acid
SMILESO=C(O)Cc1c(Cl)nc(-c2ccccc2[N+](=O)[O-])n1Cc1ccccc1
InChIInChI=1S/C18H14ClN3O4/c19-17-15(10-16(23)24)21(11-12-6-2-1-3-7-12)18(20-17)13-8-4-5-9-14(13)22(25)26/h1-9H,10-11H2,(H,23,24)
InChIKeyWMKIBZLINYRYAK-UHFFFAOYSA-N
MW371.78 g/mol
LogP3.79
Rot. Bonds6

About 2-[3-benzyl-5-chloro-2-(2-nitrophenyl)imidazol-4-yl]acetic acid

2-[3-benzyl-5-chloro-2-(2-nitrophenyl)imidazol-4-yl]acetic acid (PubChem CID 12822133) has the molecular formula C18H14ClN3O4 and a molecular weight of 371.78 g/mol. Its IUPAC name is 2-[3-benzyl-5-chloro-2-(2-nitrophenyl)imidazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-benzyl-5-chloro-2-(2-nitrophenyl)imidazol-4-yl]acetic acid
PubChem CID12822133
Molecular FormulaC18H14ClN3O4
Molecular Weight371.78 g/mol
Exact Mass371.07
IUPAC Name2-[3-benzyl-5-chloro-2-(2-nitrophenyl)imidazol-4-yl]acetic acid
SMILESO=C(O)Cc1c(Cl)nc(-c2ccccc2[N+](=O)[O-])n1Cc1ccccc1
InChIInChI=1S/C18H14ClN3O4/c19-17-15(10-16(23)24)21(11-12-6-2-1-3-7-12)18(20-17)13-8-4-5-9-14(13)22(25)26/h1-9H,10-11H2,(H,23,24)
InChIKeyWMKIBZLINYRYAK-UHFFFAOYSA-N
XLogP3.79
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.78
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-chloro-3-[(4-chlorophenyl)methyl]-2-(2-nitrophenyl)imidazol-4-yl]acetic acid
CID 139725987
2-[3-benzyl-5-chloro-2-(2-hydroxyphenyl)imidazol-4-yl]acetic acid
CID 136888510
2-[2-(2-aminophenyl)-3-benzyl-5-chloroimidazol-4-yl]acetic acid
CID 13075860
2-[3-benzyl-5-chloro-2-[2-(dimethylamino)phenyl]imidazol-4-yl]acetic acid
CID 21256211
2-[5-chloro-3-[(4-chlorophenyl)methyl]-2-(4-nitrophenyl)imidazol-4-yl]acetic acid
CID 139725984
2-[2-(4-aminophenyl)-3-benzyl-5-chloroimidazol-4-yl]acetic acid
CID 13075859
1-benzyl-2,5-bis(2-nitrophenyl)pyrrole
CID 141232872
[5-chloro-3-[(4-nitrophenyl)methyl]-2-phenylimidazol-4-yl]methanol
CID 15099361
3-methyl-5-(2-nitrophenyl)-1,2,4-triazole-4-carboxylic acid
CID 174594366
2-(2-methyl-8-nitroquinolin-3-yl)acetic acid
CID 164563339
N-(2-benzyl-5-methylpyrazol-3-yl)-2-(2-nitrophenyl)acetamide
CID 55551404
2-[[1-benzyl-4-hydroxy-6-oxo-2-(2-phenylphenyl)pyrimidine-5-carbonyl]amino]acetic acid
CID 135929042

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-5-chloro-2-(2-nitrophenyl)imidazol-4-yl]acetic acid?
The IUPAC name of 2-[3-benzyl-5-chloro-2-(2-nitrophenyl)imidazol-4-yl]acetic acid (CID 12822133) is 2-[3-benzyl-5-chloro-2-(2-nitrophenyl)imidazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-benzyl-5-chloro-2-(2-nitrophenyl)imidazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-benzyl-5-chloro-2-(2-nitrophenyl)imidazol-4-yl]acetic acid is O=C(O)Cc1c(Cl)nc(-c2ccccc2[N+](=O)[O-])n1Cc1ccccc1.
What is the InChIKey of 2-[3-benzyl-5-chloro-2-(2-nitrophenyl)imidazol-4-yl]acetic acid?
The InChIKey is WMKIBZLINYRYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O4/c19-17-15(10-16(23)24)21(11-12-6-2-1-3-7-12)18(20-17)13-8-4-5-9-14(13)22(25)26/h1-9H,10-11H2,(H,23,24).
What are the key properties of 2-[3-benzyl-5-chloro-2-(2-nitrophenyl)imidazol-4-yl]acetic acid?
2-[3-benzyl-5-chloro-2-(2-nitrophenyl)imidazol-4-yl]acetic acid has a molecular weight of 371.78 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-5-chloro-2-(2-nitrophenyl)imidazol-4-yl]acetic acid is sourced from PubChem (CID 12822133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).