2-[(1-nitro-8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxy]propanoic acid

C13H13NO6 — CID 22622963

IUPAC2-[(1-nitro-8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxy]propanoic acid
SMILESCC(Oc1ccc2c(c1[N+](=O)[O-])C(=O)CCC2)C(=O)O
InChIInChI=1S/C13H13NO6/c1-7(13(16)17)20-10-6-5-8-3-2-4-9(15)11(8)12(10)14(18)19/h5-7H,2-4H2,1H3,(H,16,17)
InChIKeyOSQUROMDNKOLCU-UHFFFAOYSA-N
MW279.25 g/mol
LogP1.97
Rot. Bonds4

About 2-[(1-nitro-8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxy]propanoic acid

2-[(1-nitro-8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxy]propanoic acid (PubChem CID 22622963) has the molecular formula C13H13NO6 and a molecular weight of 279.25 g/mol. Its IUPAC name is 2-[(1-nitro-8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxy]propanoic acid.

Molecular Properties

Compound Name2-[(1-nitro-8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxy]propanoic acid
PubChem CID22622963
Molecular FormulaC13H13NO6
Molecular Weight279.25 g/mol
Exact Mass279.07
IUPAC Name2-[(1-nitro-8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxy]propanoic acid
SMILESCC(Oc1ccc2c(c1[N+](=O)[O-])C(=O)CCC2)C(=O)O
InChIInChI=1S/C13H13NO6/c1-7(13(16)17)20-10-6-5-8-3-2-4-9(15)11(8)12(10)14(18)19/h5-7H,2-4H2,1H3,(H,16,17)
InChIKeyOSQUROMDNKOLCU-UHFFFAOYSA-N
XLogP1.97
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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'}

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Related Compounds

2-[(4-nitro-3-oxo-1,2-dihydroinden-5-yl)oxy]butanoic acid
CID 67624355
5,6-dihydro-4H-benzo[de]quinolin-9-ylboronic acid;7-methoxy-8-nitro-3,4-dihydro-2H-naphthalen-1-one
CID 161017676
2-[(3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]propanoic acid
CID 22622895
(2S)-2-(2-nitrophenoxy)propanoic acid
CID 841636
(2S)-2-(4-nitronaphthalen-1-yl)oxypropanoic acid
CID 98580976
ethyl 2-[(4-nitro-2,3-dihydro-1H-inden-5-yl)oxy]butanoate
CID 70168547
2-[[4-(1-carboxypropoxy)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-1-yl]oxy]butanoic acid
CID 102060211
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-1-one
CID 4804836
2-(3,5-difluoro-4-methyl-2-nitrophenoxy)propanoic acid
CID 158591297
(2S)-2-(4-nitrophenoxy)propanoic acid
CID 7922614
(2S)-2-(2-chloro-3-nitrophenoxy)propanoic acid
CID 90041073
(2R)-2-(2-bromo-3-nitrophenoxy)propanoic acid
CID 103338217

Frequently Asked Questions

What is the IUPAC name of 2-[(1-nitro-8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxy]propanoic acid?
The IUPAC name of 2-[(1-nitro-8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxy]propanoic acid (CID 22622963) is 2-[(1-nitro-8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxy]propanoic acid.
What is the SMILES notation for 2-[(1-nitro-8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxy]propanoic acid?
The canonical SMILES for 2-[(1-nitro-8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxy]propanoic acid is CC(Oc1ccc2c(c1[N+](=O)[O-])C(=O)CCC2)C(=O)O.
What is the InChIKey of 2-[(1-nitro-8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxy]propanoic acid?
The InChIKey is OSQUROMDNKOLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO6/c1-7(13(16)17)20-10-6-5-8-3-2-4-9(15)11(8)12(10)14(18)19/h5-7H,2-4H2,1H3,(H,16,17).
What are the key properties of 2-[(1-nitro-8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxy]propanoic acid?
2-[(1-nitro-8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxy]propanoic acid has a molecular weight of 279.25 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-nitro-8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxy]propanoic acid is sourced from PubChem (CID 22622963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).