2-[3-[(4-chloro-3-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid

C12H8ClN3O7 — CID 10807201

IUPAC2-[3-[(4-chloro-3-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(=O)N(Cc2ccc(Cl)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C12H8ClN3O7/c13-7-2-1-6(3-8(7)16(22)23)4-14-10(19)11(20)15(12(14)21)5-9(17)18/h1-3H,4-5H2,(H,17,18)
InChIKeyOKAMCOXTUSQTGW-UHFFFAOYSA-N
MW341.66 g/mol
LogP0.62
Rot. Bonds5

About 2-[3-[(4-chloro-3-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid

2-[3-[(4-chloro-3-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid (PubChem CID 10807201) has the molecular formula C12H8ClN3O7 and a molecular weight of 341.66 g/mol. Its IUPAC name is 2-[3-[(4-chloro-3-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-chloro-3-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
PubChem CID10807201
Molecular FormulaC12H8ClN3O7
Molecular Weight341.66 g/mol
Exact Mass341.01
IUPAC Name2-[3-[(4-chloro-3-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(=O)N(Cc2ccc(Cl)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C12H8ClN3O7/c13-7-2-1-6(3-8(7)16(22)23)4-14-10(19)11(20)15(12(14)21)5-9(17)18/h1-3H,4-5H2,(H,17,18)
InChIKeyOKAMCOXTUSQTGW-UHFFFAOYSA-N
XLogP0.62
TPSA138.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.66
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-Chloro-3-Nitrobenzyl)-2,4-Dioxo-3,4-Dihydropyrimidin-1(2h)-Yl]acetic Acid
CID 10759546
2-(3-((3-Nitrophenyl)methyl)-2,4,5-trioxoimidazolidin-1-yl)acetic acid
CID 9926581
[4-Methylene-3-(3-nitro-benzyl)-2,5-dioxo-imidazolidin-1-yl]-acetic acid
CID 10494769
3-(3-Nitrobenzyl)-4,5-dioxo-2-thioxoimidazolidine-1-acetic acid
CID 10639626
2-[3-[(4-Chloro-3-nitrophenyl)methyl]-2,4-dioxoimidazolidin-1-yl]acetic acid
CID 10830088
2-[3-(4-Nitrobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetic acid
CID 2767617
3-(3-Nitrobenzyl)-2,4-dioxoimidazolidine-1-acetic acid
CID 10565626
Ethyl 2-[3-[(3-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate
CID 10568788
2-[3-[2-(3-Nitrophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
CID 10615712
3-(3-Nitrobenzyl)-2-methylidene-4,5-dioxoimidazolidine-1-acetic acid
CID 10638264
5-Hydroxy-3-(3-nitrobenzyl)-2,4-dioxoimidazolidine-1-acetic acid
CID 10638590
2-[3-[(2-Nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
CID 10662484

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chloro-3-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(4-chloro-3-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid (CID 10807201) is 2-[3-[(4-chloro-3-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(4-chloro-3-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(4-chloro-3-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid is O=C(O)CN1C(=O)C(=O)N(Cc2ccc(Cl)c([N+](=O)[O-])c2)C1=O.
What is the InChIKey of 2-[3-[(4-chloro-3-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
The InChIKey is OKAMCOXTUSQTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O7/c13-7-2-1-6(3-8(7)16(22)23)4-14-10(19)11(20)15(12(14)21)5-9(17)18/h1-3H,4-5H2,(H,17,18).
What are the key properties of 2-[3-[(4-chloro-3-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
2-[3-[(4-chloro-3-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid has a molecular weight of 341.66 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chloro-3-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid is sourced from PubChem (CID 10807201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).