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

C12H8N4O9 — CID 10689308

IUPAC2-[3-[(3,5-dinitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(=O)N(Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C12H8N4O9/c17-9(18)5-14-11(20)10(19)13(12(14)21)4-6-1-7(15(22)23)3-8(2-6)16(24)25/h1-3H,4-5H2,(H,17,18)
InChIKeyDKFYTRXMSZDOPS-UHFFFAOYSA-N
MW352.22 g/mol
LogP-0.12
Rot. Bonds6

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

2-[3-[(3,5-dinitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid (PubChem CID 10689308) has the molecular formula C12H8N4O9 and a molecular weight of 352.22 g/mol. Its IUPAC name is 2-[3-[(3,5-dinitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3,5-dinitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
PubChem CID10689308
Molecular FormulaC12H8N4O9
Molecular Weight352.22 g/mol
Exact Mass352.03
IUPAC Name2-[3-[(3,5-dinitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(=O)N(Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C12H8N4O9/c17-9(18)5-14-11(20)10(19)13(12(14)21)4-6-1-7(15(22)23)3-8(2-6)16(24)25/h1-3H,4-5H2,(H,17,18)
InChIKeyDKFYTRXMSZDOPS-UHFFFAOYSA-N
XLogP-0.12
TPSA181.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-[3-[(4-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
CID 2767617
ethyl 2-[3-[(3-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate
CID 10568788
2-(3,5-dinitrophenyl)acetyl chloride
CID 21455466
2-[2,4,5-trioxo-3-(thiophen-2-ylmethyl)imidazolidin-1-yl]acetic acid
CID 21480801
1-[(3-fluoro-5-nitrophenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 115980740
tert-butyl N-[(3,5-dinitrophenyl)methyl]carbamate;2-[(3,5-dinitrophenyl)methyl]isoindole-1,3-dione;methanamine
CID 157437856
[3-(hydroxymethyl)-5-nitrophenyl]methanol
CID 603032
1-(iodomethyl)-3,5-dinitrobenzene
CID 22609073
2-[3-(carboxymethyl)-5-nitro-2-oxobenzimidazol-1-yl]acetic acid
CID 50874383
1-[(3,5-dinitrophenyl)methyl]triazole
CID 102593384
3-[3-(carboxymethyl)-5-nitrophenyl]propanoic acid
CID 54499378
2-(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)-N-(2-methyl-5-nitrophenyl)acetamide
CID 7898424

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,5-dinitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(3,5-dinitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid (CID 10689308) is 2-[3-[(3,5-dinitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(3,5-dinitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(3,5-dinitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid is O=C(O)CN1C(=O)C(=O)N(Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1=O.
What is the InChIKey of 2-[3-[(3,5-dinitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
The InChIKey is DKFYTRXMSZDOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O9/c17-9(18)5-14-11(20)10(19)13(12(14)21)4-6-1-7(15(22)23)3-8(2-6)16(24)25/h1-3H,4-5H2,(H,17,18).
What are the key properties of 2-[3-[(3,5-dinitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
2-[3-[(3,5-dinitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid has a molecular weight of 352.22 g/mol, XLogP of -0.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,5-dinitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid is sourced from PubChem (CID 10689308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).