2-(2-nitrophenyl)propanedioic acid

C9H7NO6 — CID 18413218

IUPAC2-(2-nitrophenyl)propanedioic acid
SMILESO=C(O)C(C(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H7NO6/c11-8(12)7(9(13)14)5-3-1-2-4-6(5)10(15)16/h1-4,7H,(H,11,12)(H,13,14)
InChIKeyUXRKNZVAGGSPCP-UHFFFAOYSA-N
MW225.16 g/mol
LogP0.85
Rot. Bonds4

About 2-(2-nitrophenyl)propanedioic acid

2-(2-nitrophenyl)propanedioic acid (PubChem CID 18413218) has the molecular formula C9H7NO6 and a molecular weight of 225.16 g/mol. Its IUPAC name is 2-(2-nitrophenyl)propanedioic acid.

Molecular Properties

Compound Name2-(2-nitrophenyl)propanedioic acid
PubChem CID18413218
Molecular FormulaC9H7NO6
Molecular Weight225.16 g/mol
Exact Mass225.03
IUPAC Name2-(2-nitrophenyl)propanedioic acid
SMILESO=C(O)C(C(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H7NO6/c11-8(12)7(9(13)14)5-3-1-2-4-6(5)10(15)16/h1-4,7H,(H,11,12)(H,13,14)
InChIKeyUXRKNZVAGGSPCP-UHFFFAOYSA-N
XLogP0.85
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.16
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(2S)-2-bromo-2-(2-nitrophenyl)acetic acid
CID 97170538
2-(dimethylamino)-2-(2-nitrophenyl)acetic acid
CID 84749158
(2S)-2-(2-nitrophenyl)butanoic acid
CID 93333341
3-amino-2-(2-nitrophenyl)butanoic acid
CID 67114561
2-[2-(dicarboxymethyl)phenyl]propanedioic acid
CID 141274260
1,3-dibromo-1,3-bis(2-nitrophenyl)propan-2-one
CID 101219469
2-(2-nitrophenyl)-2-(sulfonylamino)acetic acid
CID 174864899
1-(dibromomethyl)-2-nitrobenzene
CID 11066341
ethyl (2S)-2-(2-nitrophenyl)-3-oxo-3-phenylpropanoate
CID 7056744
2-(2-nitrophenyl)propanethioic S-acid
CID 21317382
2-(2-nitro-4-phenylmethoxyphenyl)propanedioic acid
CID 23001642
1-(2-nitrophenyl)propane-1,2-diol
CID 10943439

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)propanedioic acid?
The IUPAC name of 2-(2-nitrophenyl)propanedioic acid (CID 18413218) is 2-(2-nitrophenyl)propanedioic acid.
What is the SMILES notation for 2-(2-nitrophenyl)propanedioic acid?
The canonical SMILES for 2-(2-nitrophenyl)propanedioic acid is O=C(O)C(C(=O)O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitrophenyl)propanedioic acid?
The InChIKey is UXRKNZVAGGSPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO6/c11-8(12)7(9(13)14)5-3-1-2-4-6(5)10(15)16/h1-4,7H,(H,11,12)(H,13,14).
What are the key properties of 2-(2-nitrophenyl)propanedioic acid?
2-(2-nitrophenyl)propanedioic acid has a molecular weight of 225.16 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)propanedioic acid is sourced from PubChem (CID 18413218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).