4-chloro-2-(2-hydroxyethyl)-3-nitrobenzoic acid

C9H8ClNO5 — CID 54544751

IUPAC4-chloro-2-(2-hydroxyethyl)-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(Cl)c([N+](=O)[O-])c1CCO
InChIInChI=1S/C9H8ClNO5/c10-7-2-1-6(9(13)14)5(3-4-12)8(7)11(15)16/h1-2,12H,3-4H2,(H,13,14)
InChIKeyZFTDKPKPIYYQOQ-UHFFFAOYSA-N
MW245.62 g/mol
LogP1.48
Rot. Bonds4

About 4-chloro-2-(2-hydroxyethyl)-3-nitrobenzoic acid

4-chloro-2-(2-hydroxyethyl)-3-nitrobenzoic acid (PubChem CID 54544751) has the molecular formula C9H8ClNO5 and a molecular weight of 245.62 g/mol. Its IUPAC name is 4-chloro-2-(2-hydroxyethyl)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-chloro-2-(2-hydroxyethyl)-3-nitrobenzoic acid
PubChem CID54544751
Molecular FormulaC9H8ClNO5
Molecular Weight245.62 g/mol
Exact Mass245.01
IUPAC Name4-chloro-2-(2-hydroxyethyl)-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(Cl)c([N+](=O)[O-])c1CCO
InChIInChI=1S/C9H8ClNO5/c10-7-2-1-6(9(13)14)5(3-4-12)8(7)11(15)16/h1-2,12H,3-4H2,(H,13,14)
InChIKeyZFTDKPKPIYYQOQ-UHFFFAOYSA-N
XLogP1.48
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.62
LogP ≤ 51.48
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-hydroxyethyl)-3-nitrobenzoic acid?
The IUPAC name of 4-chloro-2-(2-hydroxyethyl)-3-nitrobenzoic acid (CID 54544751) is 4-chloro-2-(2-hydroxyethyl)-3-nitrobenzoic acid.
What is the SMILES notation for 4-chloro-2-(2-hydroxyethyl)-3-nitrobenzoic acid?
The canonical SMILES for 4-chloro-2-(2-hydroxyethyl)-3-nitrobenzoic acid is O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1CCO.
What is the InChIKey of 4-chloro-2-(2-hydroxyethyl)-3-nitrobenzoic acid?
The InChIKey is ZFTDKPKPIYYQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO5/c10-7-2-1-6(9(13)14)5(3-4-12)8(7)11(15)16/h1-2,12H,3-4H2,(H,13,14).
What are the key properties of 4-chloro-2-(2-hydroxyethyl)-3-nitrobenzoic acid?
4-chloro-2-(2-hydroxyethyl)-3-nitrobenzoic acid has a molecular weight of 245.62 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-hydroxyethyl)-3-nitrobenzoic acid is sourced from PubChem (CID 54544751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).