2-(2-carboxy-5-nitrophenyl)propanedioic acid

C10H7NO8 — CID 10707057

IUPAC2-(2-carboxy-5-nitrophenyl)propanedioic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1C(C(=O)O)C(=O)O
InChIInChI=1S/C10H7NO8/c12-8(13)5-2-1-4(11(18)19)3-6(5)7(9(14)15)10(16)17/h1-3,7H,(H,12,13)(H,14,15)(H,16,17)
InChIKeyQKVGEXXFRLFGGK-UHFFFAOYSA-N
MW269.17 g/mol
LogP0.55
Rot. Bonds5

About 2-(2-carboxy-5-nitrophenyl)propanedioic acid

2-(2-carboxy-5-nitrophenyl)propanedioic acid (PubChem CID 10707057) has the molecular formula C10H7NO8 and a molecular weight of 269.17 g/mol. Its IUPAC name is 2-(2-carboxy-5-nitrophenyl)propanedioic acid.

Molecular Properties

Compound Name2-(2-carboxy-5-nitrophenyl)propanedioic acid
PubChem CID10707057
Molecular FormulaC10H7NO8
Molecular Weight269.17 g/mol
Exact Mass269.02
IUPAC Name2-(2-carboxy-5-nitrophenyl)propanedioic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1C(C(=O)O)C(=O)O
InChIInChI=1S/C10H7NO8/c12-8(13)5-2-1-4(11(18)19)3-6(5)7(9(14)15)10(16)17/h1-3,7H,(H,12,13)(H,14,15)(H,16,17)
InChIKeyQKVGEXXFRLFGGK-UHFFFAOYSA-N
XLogP0.55
TPSA155.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.17
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

bis(4-nitrophthalic acid);zirconium
CID 5176883
2-[(2-carboxy-5-nitrophenyl)disulfanyl]-4-nitrobenzoic acid
CID 22227745
2-(4-chloro-1,2-dihydroxybutyl)-4-nitrobenzoic acid
CID 171894716
2-(4-bromo-1,2-dihydroxybutyl)-4-nitrobenzoic acid
CID 171892925
potassium 2-chloro-4-nitrobenzoic acid
CID 23673793
2-cyano-4-nitrobenzoic acid
CID 14468708
2-(carboxymethyl)-4-nitrobenzoic acid
CID 7172025
ethane;2-hydroxy-4-nitrobenzoic acid
CID 143615987
4-nitro-2-octan-3-ylbenzoic acid
CID 154956712
CID 161054765
CID 161054765
2-iodo-5-nitrobenzoic acid
CID 3848745
2-(1-bromo-2-oxopropyl)-5-nitrobenzoic acid
CID 170837330

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxy-5-nitrophenyl)propanedioic acid?
The IUPAC name of 2-(2-carboxy-5-nitrophenyl)propanedioic acid (CID 10707057) is 2-(2-carboxy-5-nitrophenyl)propanedioic acid.
What is the SMILES notation for 2-(2-carboxy-5-nitrophenyl)propanedioic acid?
The canonical SMILES for 2-(2-carboxy-5-nitrophenyl)propanedioic acid is O=C(O)c1ccc([N+](=O)[O-])cc1C(C(=O)O)C(=O)O.
What is the InChIKey of 2-(2-carboxy-5-nitrophenyl)propanedioic acid?
The InChIKey is QKVGEXXFRLFGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO8/c12-8(13)5-2-1-4(11(18)19)3-6(5)7(9(14)15)10(16)17/h1-3,7H,(H,12,13)(H,14,15)(H,16,17).
What are the key properties of 2-(2-carboxy-5-nitrophenyl)propanedioic acid?
2-(2-carboxy-5-nitrophenyl)propanedioic acid has a molecular weight of 269.17 g/mol, XLogP of 0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxy-5-nitrophenyl)propanedioic acid is sourced from PubChem (CID 10707057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).