2-(5-chloro-2-nitrophenyl)acetic acid

C8H6ClNO4 — CID 597995

IUPAC2-(5-chloro-2-nitrophenyl)acetic acid
SMILESO=C(O)Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H6ClNO4/c9-6-1-2-7(10(13)14)5(3-6)4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKeyISSGDBWGQCOTNA-UHFFFAOYSA-N
MW215.59 g/mol
LogP1.88
Rot. Bonds3

About 2-(5-chloro-2-nitrophenyl)acetic acid

2-(5-chloro-2-nitrophenyl)acetic acid (PubChem CID 597995) has the molecular formula C8H6ClNO4 and a molecular weight of 215.59 g/mol. Its IUPAC name is 2-(5-chloro-2-nitrophenyl)acetic acid.

Molecular Properties

Compound Name2-(5-chloro-2-nitrophenyl)acetic acid
PubChem CID597995
Molecular FormulaC8H6ClNO4
Molecular Weight215.59 g/mol
Exact Mass215.00
IUPAC Name2-(5-chloro-2-nitrophenyl)acetic acid
SMILESO=C(O)Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H6ClNO4/c9-6-1-2-7(10(13)14)5(3-6)4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKeyISSGDBWGQCOTNA-UHFFFAOYSA-N
XLogP1.88
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.59
LogP ≤ 51.88
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-(5-chloro-2-nitrophenyl)acetic acid?
The IUPAC name of 2-(5-chloro-2-nitrophenyl)acetic acid (CID 597995) is 2-(5-chloro-2-nitrophenyl)acetic acid.
What is the SMILES notation for 2-(5-chloro-2-nitrophenyl)acetic acid?
The canonical SMILES for 2-(5-chloro-2-nitrophenyl)acetic acid is O=C(O)Cc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(5-chloro-2-nitrophenyl)acetic acid?
The InChIKey is ISSGDBWGQCOTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO4/c9-6-1-2-7(10(13)14)5(3-6)4-8(11)12/h1-3H,4H2,(H,11,12).
What are the key properties of 2-(5-chloro-2-nitrophenyl)acetic acid?
2-(5-chloro-2-nitrophenyl)acetic acid has a molecular weight of 215.59 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-nitrophenyl)acetic acid is sourced from PubChem (CID 597995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).