2-(carboxymethyl)-4-nitrobenzoic acid

C9H7NO6 — CID 7172025

IUPAC2-(carboxymethyl)-4-nitrobenzoic acid
SMILESO=C(O)Cc1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C9H7NO6/c11-8(12)4-5-3-6(10(15)16)1-2-7(5)9(13)14/h1-3H,4H2,(H,11,12)(H,13,14)
InChIKeyCKXXWBQEZGLFMV-UHFFFAOYSA-N
MW225.16 g/mol
LogP0.92
Rot. Bonds4

About 2-(carboxymethyl)-4-nitrobenzoic acid

2-(carboxymethyl)-4-nitrobenzoic acid (PubChem CID 7172025) has the molecular formula C9H7NO6 and a molecular weight of 225.16 g/mol. Its IUPAC name is 2-(carboxymethyl)-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-(carboxymethyl)-4-nitrobenzoic acid
PubChem CID7172025
Molecular FormulaC9H7NO6
Molecular Weight225.16 g/mol
Exact Mass225.03
IUPAC Name2-(carboxymethyl)-4-nitrobenzoic acid
SMILESO=C(O)Cc1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C9H7NO6/c11-8(12)4-5-3-6(10(15)16)1-2-7(5)9(13)14/h1-3H,4H2,(H,11,12)(H,13,14)
InChIKeyCKXXWBQEZGLFMV-UHFFFAOYSA-N
XLogP0.92
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 ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-(cyanomethyl)-4-nitrobenzoic acid
CID 70395792
bis(4-nitrophthalic acid);zirconium
CID 5176883
2-cyano-4-nitrobenzoic acid
CID 14468708
ethane;2-hydroxy-4-nitrobenzoic acid
CID 143615987
2-[(2-carboxy-5-nitrophenyl)disulfanyl]-4-nitrobenzoic acid
CID 22227745
potassium 2-chloro-4-nitrobenzoic acid
CID 23673793
2-(5-nitro-2-pyrrolidin-1-ylphenyl)acetic acid
CID 70552620
2-(2-carboxy-5-nitrophenyl)propanedioic acid
CID 10707057
sodium;hydride;4-nitro-2-sulfobenzoic acid
CID 173234399
CID 161054765
CID 161054765
2-iodo-5-nitrobenzoic acid
CID 3848745
2-ethyl-4-nitrobenzamide
CID 22004501

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethyl)-4-nitrobenzoic acid?
The IUPAC name of 2-(carboxymethyl)-4-nitrobenzoic acid (CID 7172025) is 2-(carboxymethyl)-4-nitrobenzoic acid.
What is the SMILES notation for 2-(carboxymethyl)-4-nitrobenzoic acid?
The canonical SMILES for 2-(carboxymethyl)-4-nitrobenzoic acid is O=C(O)Cc1cc([N+](=O)[O-])ccc1C(=O)O.
What is the InChIKey of 2-(carboxymethyl)-4-nitrobenzoic acid?
The InChIKey is CKXXWBQEZGLFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO6/c11-8(12)4-5-3-6(10(15)16)1-2-7(5)9(13)14/h1-3H,4H2,(H,11,12)(H,13,14).
What are the key properties of 2-(carboxymethyl)-4-nitrobenzoic acid?
2-(carboxymethyl)-4-nitrobenzoic acid has a molecular weight of 225.16 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethyl)-4-nitrobenzoic acid is sourced from PubChem (CID 7172025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).