2-[2-nitro-4-(4-nitrobenzoyl)phenyl]propanedioic acid

C16H10N2O9 — CID 86610377

IUPAC2-[2-nitro-4-(4-nitrobenzoyl)phenyl]propanedioic acid
SMILESO=C(c1ccc([N+](=O)[O-])cc1)c1ccc(C(C(=O)O)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H10N2O9/c19-14(8-1-4-10(5-2-8)17(24)25)9-3-6-11(12(7-9)18(26)27)13(15(20)21)16(22)23/h1-7,13H,(H,20,21)(H,22,23)
InChIKeyZABFLVDXSJVRCQ-UHFFFAOYSA-N
MW374.26 g/mol
LogP1.99
Rot. Bonds7

About 2-[2-nitro-4-(4-nitrobenzoyl)phenyl]propanedioic acid

2-[2-nitro-4-(4-nitrobenzoyl)phenyl]propanedioic acid (PubChem CID 86610377) has the molecular formula C16H10N2O9 and a molecular weight of 374.26 g/mol. Its IUPAC name is 2-[2-nitro-4-(4-nitrobenzoyl)phenyl]propanedioic acid.

Molecular Properties

Compound Name2-[2-nitro-4-(4-nitrobenzoyl)phenyl]propanedioic acid
PubChem CID86610377
Molecular FormulaC16H10N2O9
Molecular Weight374.26 g/mol
Exact Mass374.04
IUPAC Name2-[2-nitro-4-(4-nitrobenzoyl)phenyl]propanedioic acid
SMILESO=C(c1ccc([N+](=O)[O-])cc1)c1ccc(C(C(=O)O)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H10N2O9/c19-14(8-1-4-10(5-2-8)17(24)25)9-3-6-11(12(7-9)18(26)27)13(15(20)21)16(22)23/h1-7,13H,(H,20,21)(H,22,23)
InChIKeyZABFLVDXSJVRCQ-UHFFFAOYSA-N
XLogP1.99
TPSA177.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

(4-nitrophenyl)-(3-nitro-4-pyridin-1-ium-1-ylphenyl)methanone
CID 4915822
bis[2-nitro-4-(4-nitrobenzoyl)phenyl] propanedioate
CID 87546426
2-(2,4-dinitrophenyl)-2-hydroxyacetic acid
CID 166610284
2-(4-methylsulfonyl-2-nitrophenyl)propanedioic acid
CID 75488559
3-[2-nitro-4-(4-nitrobenzoyl)phenoxy]-3-oxopropanoate
CID 86633366
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
2-(2-nitrophenyl)propanedioic acid
CID 18413218
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
2-(2-carboxy-5-nitrophenyl)propanedioic acid
CID 10707057
4-(4-nitrobenzoyl)benzoate
CID 6943506
2-hydroxy-5-(4-nitrobenzoyl)benzoic acid
CID 151278706
[4-(azepan-1-yl)-3-nitrophenyl]-(4-nitrophenyl)methanone
CID 3364898

Frequently Asked Questions

What is the IUPAC name of 2-[2-nitro-4-(4-nitrobenzoyl)phenyl]propanedioic acid?
The IUPAC name of 2-[2-nitro-4-(4-nitrobenzoyl)phenyl]propanedioic acid (CID 86610377) is 2-[2-nitro-4-(4-nitrobenzoyl)phenyl]propanedioic acid.
What is the SMILES notation for 2-[2-nitro-4-(4-nitrobenzoyl)phenyl]propanedioic acid?
The canonical SMILES for 2-[2-nitro-4-(4-nitrobenzoyl)phenyl]propanedioic acid is O=C(c1ccc([N+](=O)[O-])cc1)c1ccc(C(C(=O)O)C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-nitro-4-(4-nitrobenzoyl)phenyl]propanedioic acid?
The InChIKey is ZABFLVDXSJVRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O9/c19-14(8-1-4-10(5-2-8)17(24)25)9-3-6-11(12(7-9)18(26)27)13(15(20)21)16(22)23/h1-7,13H,(H,20,21)(H,22,23).
What are the key properties of 2-[2-nitro-4-(4-nitrobenzoyl)phenyl]propanedioic acid?
2-[2-nitro-4-(4-nitrobenzoyl)phenyl]propanedioic acid has a molecular weight of 374.26 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-4-(4-nitrobenzoyl)phenyl]propanedioic acid is sourced from PubChem (CID 86610377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).