3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-hydroxypropanoic acid

C12H10N4O7 — CID 85434662

IUPAC3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-hydroxypropanoic acid
SMILESO=C(O)C(O)Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H10N4O7/c17-11(12(18)19)3-7-5-14(6-13-7)9-2-1-8(15(20)21)4-10(9)16(22)23/h1-2,4-6,11,17H,3H2,(H,18,19)
InChIKeySLYYVZFLBLDRAT-UHFFFAOYSA-N
MW322.23 g/mol
LogP0.68
Rot. Bonds6

About 3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-hydroxypropanoic acid

3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-hydroxypropanoic acid (PubChem CID 85434662) has the molecular formula C12H10N4O7 and a molecular weight of 322.23 g/mol. Its IUPAC name is 3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-hydroxypropanoic acid
PubChem CID85434662
Molecular FormulaC12H10N4O7
Molecular Weight322.23 g/mol
Exact Mass322.05
IUPAC Name3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-hydroxypropanoic acid
SMILESO=C(O)C(O)Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H10N4O7/c17-11(12(18)19)3-7-5-14(6-13-7)9-2-1-8(15(20)21)4-10(9)16(22)23/h1-2,4-6,11,17H,3H2,(H,18,19)
InChIKeySLYYVZFLBLDRAT-UHFFFAOYSA-N
XLogP0.68
TPSA161.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

(2S)-2-(2,4-dinitroanilino)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid
CID 90471959
methyl (2S)-2-amino-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoate
CID 57176735
3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 3367519
(2S)-2-amino-N-benzyl-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanamide
CID 87543176
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid
CID 131716029
(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 11677132
(2S)-2-amino-N-benzyl-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanamide;2,2,2-trifluoroacetic acid
CID 87543175
tert-butyl N-[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-1-(ethylamino)-1-oxopropan-2-yl]carbamate
CID 15673132
benzyl N-[(2S)-1-[[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-1-[[(3S)-1-hydroxy-5-methylhexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 54015402
1-(4-iodo-2-nitrophenyl)imidazole-4-carboxylic acid
CID 66079759
1-(4-methylsulfonyl-2-nitrophenyl)imidazole-4-carboxylic acid
CID 63343227
3-(2-ethyl-4-nitrophenyl)-2-hydroxypropanoic acid
CID 91138136

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-hydroxypropanoic acid?
The IUPAC name of 3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-hydroxypropanoic acid (CID 85434662) is 3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-hydroxypropanoic acid is O=C(O)C(O)Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1.
What is the InChIKey of 3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-hydroxypropanoic acid?
The InChIKey is SLYYVZFLBLDRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O7/c17-11(12(18)19)3-7-5-14(6-13-7)9-2-1-8(15(20)21)4-10(9)16(22)23/h1-2,4-6,11,17H,3H2,(H,18,19).
What are the key properties of 3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-hydroxypropanoic acid?
3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-hydroxypropanoic acid has a molecular weight of 322.23 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-hydroxypropanoic acid is sourced from PubChem (CID 85434662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).