2-[2-(4-hydroxy-3-nitrophenyl)acetyl]hexanoic acid

C14H17NO6 — CID 67857098

IUPAC2-[2-(4-hydroxy-3-nitrophenyl)acetyl]hexanoic acid
SMILESCCCCC(C(=O)O)C(=O)Cc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17NO6/c1-2-3-4-10(14(18)19)13(17)8-9-5-6-12(16)11(7-9)15(20)21/h5-7,10,16H,2-4,8H2,1H3,(H,18,19)
InChIKeyVDNKJPLYWIDNIU-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.30
Rot. Bonds8

About 2-[2-(4-hydroxy-3-nitrophenyl)acetyl]hexanoic acid

2-[2-(4-hydroxy-3-nitrophenyl)acetyl]hexanoic acid (PubChem CID 67857098) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-[2-(4-hydroxy-3-nitrophenyl)acetyl]hexanoic acid.

Molecular Properties

Compound Name2-[2-(4-hydroxy-3-nitrophenyl)acetyl]hexanoic acid
PubChem CID67857098
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name2-[2-(4-hydroxy-3-nitrophenyl)acetyl]hexanoic acid
SMILESCCCCC(C(=O)O)C(=O)Cc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17NO6/c1-2-3-4-10(14(18)19)13(17)8-9-5-6-12(16)11(7-9)15(20)21/h5-7,10,16H,2-4,8H2,1H3,(H,18,19)
InChIKeyVDNKJPLYWIDNIU-UHFFFAOYSA-N
XLogP2.30
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-hydroxy-3-nitrophenyl)acetyl]hexanoic acid?
The IUPAC name of 2-[2-(4-hydroxy-3-nitrophenyl)acetyl]hexanoic acid (CID 67857098) is 2-[2-(4-hydroxy-3-nitrophenyl)acetyl]hexanoic acid.
What is the SMILES notation for 2-[2-(4-hydroxy-3-nitrophenyl)acetyl]hexanoic acid?
The canonical SMILES for 2-[2-(4-hydroxy-3-nitrophenyl)acetyl]hexanoic acid is CCCCC(C(=O)O)C(=O)Cc1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-(4-hydroxy-3-nitrophenyl)acetyl]hexanoic acid?
The InChIKey is VDNKJPLYWIDNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6/c1-2-3-4-10(14(18)19)13(17)8-9-5-6-12(16)11(7-9)15(20)21/h5-7,10,16H,2-4,8H2,1H3,(H,18,19).
What are the key properties of 2-[2-(4-hydroxy-3-nitrophenyl)acetyl]hexanoic acid?
2-[2-(4-hydroxy-3-nitrophenyl)acetyl]hexanoic acid has a molecular weight of 295.29 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-hydroxy-3-nitrophenyl)acetyl]hexanoic acid is sourced from PubChem (CID 67857098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).