2-[(3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]propanoic acid

C13H15NO5 — CID 22622895

IUPAC2-[(3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]propanoic acid
SMILESCC(Oc1cc2c(cc1[N+](=O)[O-])CCCC2)C(=O)O
InChIInChI=1S/C13H15NO5/c1-8(13(15)16)19-12-7-10-5-3-2-4-9(10)6-11(12)14(17)18/h6-8H,2-5H2,1H3,(H,15,16)
InChIKeyGIOHWTWRAKDCNS-UHFFFAOYSA-N
MW265.26 g/mol
LogP2.33
Rot. Bonds4

About 2-[(3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]propanoic acid

2-[(3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]propanoic acid (PubChem CID 22622895) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 2-[(3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]propanoic acid.

Molecular Properties

Compound Name2-[(3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]propanoic acid
PubChem CID22622895
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name2-[(3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]propanoic acid
SMILESCC(Oc1cc2c(cc1[N+](=O)[O-])CCCC2)C(=O)O
InChIInChI=1S/C13H15NO5/c1-8(13(15)16)19-12-7-10-5-3-2-4-9(10)6-11(12)14(17)18/h6-8H,2-5H2,1H3,(H,15,16)
InChIKeyGIOHWTWRAKDCNS-UHFFFAOYSA-N
XLogP2.33
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.33
H-Bond Donors ≤ 51
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'}

Analyze 2-[(3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]propanoic acid?
The IUPAC name of 2-[(3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]propanoic acid (CID 22622895) is 2-[(3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]propanoic acid.
What is the SMILES notation for 2-[(3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]propanoic acid?
The canonical SMILES for 2-[(3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]propanoic acid is CC(Oc1cc2c(cc1[N+](=O)[O-])CCCC2)C(=O)O.
What is the InChIKey of 2-[(3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]propanoic acid?
The InChIKey is GIOHWTWRAKDCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-8(13(15)16)19-12-7-10-5-3-2-4-9(10)6-11(12)14(17)18/h6-8H,2-5H2,1H3,(H,15,16).
What are the key properties of 2-[(3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]propanoic acid?
2-[(3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]propanoic acid has a molecular weight of 265.26 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]propanoic acid is sourced from PubChem (CID 22622895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).