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

C12H9N3O7 — CID 2767617

IUPAC2-[3-[(4-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C12H9N3O7/c16-9(17)6-14-11(19)10(18)13(12(14)20)5-7-1-3-8(4-2-7)15(21)22/h1-4H,5-6H2,(H,16,17)
InChIKeyMSKVEPYBCUHZMR-UHFFFAOYSA-N
MW307.22 g/mol
LogP-0.03
Rot. Bonds5

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

2-[3-[(4-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid (PubChem CID 2767617) has the molecular formula C12H9N3O7 and a molecular weight of 307.22 g/mol. Its IUPAC name is 2-[3-[(4-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
PubChem CID2767617
Molecular FormulaC12H9N3O7
Molecular Weight307.22 g/mol
Exact Mass307.04
IUPAC Name2-[3-[(4-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C12H9N3O7/c16-9(17)6-14-11(19)10(18)13(12(14)20)5-7-1-3-8(4-2-7)15(21)22/h1-4H,5-6H2,(H,16,17)
InChIKeyMSKVEPYBCUHZMR-UHFFFAOYSA-N
XLogP-0.03
TPSA138.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 5-0.03
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

2-[3-[(3,5-dinitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
CID 10689308
1-[(4-nitrophenyl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 7975840
1-(4-methoxyphenyl)-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione
CID 8597408
1-[(1R,2S)-2-methylcyclohexyl]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione
CID 7800254
(3aS,7aS)-2-[(4-nitrophenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7952246
4-(4-nitrophenyl)-3-oxobutanoic acid
CID 90710883
2-aminoacetic acid;(4-nitrophenyl)methylazanide;hydrochloride
CID 131727693
(7aR)-6-[(4-nitrophenyl)methyl]-3-phenyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]oxazole-5,7-dione
CID 67924901
1-(3,4-diethoxyphenyl)-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione
CID 8606393
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
2-[2-(4-nitrophenyl)ethylsulfanyl]acetic acid
CID 43519860
2-[2,4,5-trioxo-3-(thiophen-2-ylmethyl)imidazolidin-1-yl]acetic acid
CID 21480801

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(4-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid (CID 2767617) is 2-[3-[(4-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(4-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(4-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid is O=C(O)CN1C(=O)C(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 2-[3-[(4-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
The InChIKey is MSKVEPYBCUHZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O7/c16-9(17)6-14-11(19)10(18)13(12(14)20)5-7-1-3-8(4-2-7)15(21)22/h1-4H,5-6H2,(H,16,17).
What are the key properties of 2-[3-[(4-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
2-[3-[(4-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid has a molecular weight of 307.22 g/mol, XLogP of -0.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid is sourced from PubChem (CID 2767617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).