2-(4-nitrophenyl)acetic acid

C8H7NO4 — CID 4661

IUPAC2-(4-nitrophenyl)acetic acid
SMILESO=C(O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)
InChIKeyYBADLXQNJCMBKR-UHFFFAOYSA-N
MW181.15 g/mol
LogP1.22
Rot. Bonds3

About 2-(4-nitrophenyl)acetic acid

2-(4-nitrophenyl)acetic acid (PubChem CID 4661) has the molecular formula C8H7NO4 and a molecular weight of 181.15 g/mol. Its IUPAC name is 2-(4-nitrophenyl)acetic acid.

Molecular Properties

Compound Name2-(4-nitrophenyl)acetic acid
PubChem CID4661
Molecular FormulaC8H7NO4
Molecular Weight181.15 g/mol
Exact Mass181.04
IUPAC Name2-(4-nitrophenyl)acetic acid
SMILESO=C(O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)
InChIKeyYBADLXQNJCMBKR-UHFFFAOYSA-N
XLogP1.22
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)acetic acid?
The IUPAC name of 2-(4-nitrophenyl)acetic acid (CID 4661) is 2-(4-nitrophenyl)acetic acid.
What is the SMILES notation for 2-(4-nitrophenyl)acetic acid?
The canonical SMILES for 2-(4-nitrophenyl)acetic acid is O=C(O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)acetic acid?
The InChIKey is YBADLXQNJCMBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11).
What are the key properties of 2-(4-nitrophenyl)acetic acid?
2-(4-nitrophenyl)acetic acid has a molecular weight of 181.15 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)acetic acid is sourced from PubChem (CID 4661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).