2-[(4-nitro-3-oxo-1,2-dihydroinden-5-yl)oxy]butanoic acid

C13H13NO6 — CID 67624355

IUPAC2-[(4-nitro-3-oxo-1,2-dihydroinden-5-yl)oxy]butanoic acid
SMILESCCC(Oc1ccc2c(c1[N+](=O)[O-])C(=O)CC2)C(=O)O
InChIInChI=1S/C13H13NO6/c1-2-9(13(16)17)20-10-6-4-7-3-5-8(15)11(7)12(10)14(18)19/h4,6,9H,2-3,5H2,1H3,(H,16,17)
InChIKeyNQOHXOBNQCUDHL-UHFFFAOYSA-N
MW279.25 g/mol
LogP1.97
Rot. Bonds5

About 2-[(4-nitro-3-oxo-1,2-dihydroinden-5-yl)oxy]butanoic acid

2-[(4-nitro-3-oxo-1,2-dihydroinden-5-yl)oxy]butanoic acid (PubChem CID 67624355) has the molecular formula C13H13NO6 and a molecular weight of 279.25 g/mol. Its IUPAC name is 2-[(4-nitro-3-oxo-1,2-dihydroinden-5-yl)oxy]butanoic acid.

Molecular Properties

Compound Name2-[(4-nitro-3-oxo-1,2-dihydroinden-5-yl)oxy]butanoic acid
PubChem CID67624355
Molecular FormulaC13H13NO6
Molecular Weight279.25 g/mol
Exact Mass279.07
IUPAC Name2-[(4-nitro-3-oxo-1,2-dihydroinden-5-yl)oxy]butanoic acid
SMILESCCC(Oc1ccc2c(c1[N+](=O)[O-])C(=O)CC2)C(=O)O
InChIInChI=1S/C13H13NO6/c1-2-9(13(16)17)20-10-6-4-7-3-5-8(15)11(7)12(10)14(18)19/h4,6,9H,2-3,5H2,1H3,(H,16,17)
InChIKeyNQOHXOBNQCUDHL-UHFFFAOYSA-N
XLogP1.97
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(4-nitro-3-oxo-1,2-dihydroinden-5-yl)oxy]butanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[(1-nitro-8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxy]propanoic acid
CID 22622963
2-[[4-(1-carboxypropoxy)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-1-yl]oxy]butanoic acid
CID 102060211
ethyl 2-[(4-nitro-2,3-dihydro-1H-inden-5-yl)oxy]butanoate
CID 70168547
4-nitro-3-oxo-1,2-dihydroinden-5-olate
CID 6946836
2-(2-methoxy-5-nitrophenoxy)butanoic acid
CID 43808815
(2R)-2-(4-nitrophenoxy)butanoic acid
CID 7019234
2-[[1-(2-ethoxy-2-oxoethoxy)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-4-yl]oxy]butanoic acid
CID 57361053
2-(4,5-dichloro-2-nitrophenoxy)butanoic acid
CID 57418653
2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoic acid
CID 64667306
2-[4-[(cyclopropylamino)methyl]-2-nitrophenoxy]butanoic acid
CID 64667707
2-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxy]butanoic acid
CID 70243662
2-(4-chloro-2-formylphenoxy)butanoic acid
CID 22057855

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitro-3-oxo-1,2-dihydroinden-5-yl)oxy]butanoic acid?
The IUPAC name of 2-[(4-nitro-3-oxo-1,2-dihydroinden-5-yl)oxy]butanoic acid (CID 67624355) is 2-[(4-nitro-3-oxo-1,2-dihydroinden-5-yl)oxy]butanoic acid.
What is the SMILES notation for 2-[(4-nitro-3-oxo-1,2-dihydroinden-5-yl)oxy]butanoic acid?
The canonical SMILES for 2-[(4-nitro-3-oxo-1,2-dihydroinden-5-yl)oxy]butanoic acid is CCC(Oc1ccc2c(c1[N+](=O)[O-])C(=O)CC2)C(=O)O.
What is the InChIKey of 2-[(4-nitro-3-oxo-1,2-dihydroinden-5-yl)oxy]butanoic acid?
The InChIKey is NQOHXOBNQCUDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO6/c1-2-9(13(16)17)20-10-6-4-7-3-5-8(15)11(7)12(10)14(18)19/h4,6,9H,2-3,5H2,1H3,(H,16,17).
What are the key properties of 2-[(4-nitro-3-oxo-1,2-dihydroinden-5-yl)oxy]butanoic acid?
2-[(4-nitro-3-oxo-1,2-dihydroinden-5-yl)oxy]butanoic acid has a molecular weight of 279.25 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitro-3-oxo-1,2-dihydroinden-5-yl)oxy]butanoic acid is sourced from PubChem (CID 67624355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).