2-[(3,4-dioxonaphthalen-1-yl)amino]oxyacetic acid

C12H9NO5 — CID 142672632

IUPAC2-[(3,4-dioxonaphthalen-1-yl)amino]oxyacetic acid
SMILESO=C(O)CONC1=CC(=O)C(=O)c2ccccc21
InChIInChI=1S/C12H9NO5/c14-10-5-9(13-18-6-11(15)16)7-3-1-2-4-8(7)12(10)17/h1-5,13H,6H2,(H,15,16)
InChIKeyFGRPVBHDGGLIND-UHFFFAOYSA-N
MW247.21 g/mol
LogP0.40
Rot. Bonds4

About 2-[(3,4-dioxonaphthalen-1-yl)amino]oxyacetic acid

2-[(3,4-dioxonaphthalen-1-yl)amino]oxyacetic acid (PubChem CID 142672632) has the molecular formula C12H9NO5 and a molecular weight of 247.21 g/mol. Its IUPAC name is 2-[(3,4-dioxonaphthalen-1-yl)amino]oxyacetic acid.

Molecular Properties

Compound Name2-[(3,4-dioxonaphthalen-1-yl)amino]oxyacetic acid
PubChem CID142672632
Molecular FormulaC12H9NO5
Molecular Weight247.21 g/mol
Exact Mass247.05
IUPAC Name2-[(3,4-dioxonaphthalen-1-yl)amino]oxyacetic acid
SMILESO=C(O)CONC1=CC(=O)C(=O)c2ccccc21
InChIInChI=1S/C12H9NO5/c14-10-5-9(13-18-6-11(15)16)7-3-1-2-4-8(7)12(10)17/h1-5,13H,6H2,(H,15,16)
InChIKeyFGRPVBHDGGLIND-UHFFFAOYSA-N
XLogP0.40
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]naphthalene-1,2-dione
CID 4647129
2-[2-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]acetic acid
CID 706218
(3S)-3-[(1,4-dioxonaphthalen-2-yl)amino]butanoic acid
CID 98207655
2-[(2-oxochromen-3-yl)amino]oxyacetic acid
CID 88789261
2-(1-hydroxy-9,10-dioxoanthracen-2-yl)oxyacetic acid
CID 20527657
2-[[4-(carboxymethylamino)-9,10-dioxoanthracen-1-yl]amino]acetic acid
CID 135183133
3-[3-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]propanoic acid
CID 51099531
2-anilino-8-hydroxynaphthalene-1,4-dione
CID 73355164
(5,6-dioxo-9H-benzo[7]annulen-8-yl) hydrogen carbonate
CID 142025750
2-(2-chlorosulfonylphenoxy)acetic acid
CID 54560500
7-anilino-5,8-dioxonaphthalene-1-sulfonamide
CID 71726834
2-[3-(benzenesulfonyl)propylamino]naphthalene-1,4-dione
CID 124928576

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dioxonaphthalen-1-yl)amino]oxyacetic acid?
The IUPAC name of 2-[(3,4-dioxonaphthalen-1-yl)amino]oxyacetic acid (CID 142672632) is 2-[(3,4-dioxonaphthalen-1-yl)amino]oxyacetic acid.
What is the SMILES notation for 2-[(3,4-dioxonaphthalen-1-yl)amino]oxyacetic acid?
The canonical SMILES for 2-[(3,4-dioxonaphthalen-1-yl)amino]oxyacetic acid is O=C(O)CONC1=CC(=O)C(=O)c2ccccc21.
What is the InChIKey of 2-[(3,4-dioxonaphthalen-1-yl)amino]oxyacetic acid?
The InChIKey is FGRPVBHDGGLIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO5/c14-10-5-9(13-18-6-11(15)16)7-3-1-2-4-8(7)12(10)17/h1-5,13H,6H2,(H,15,16).
What are the key properties of 2-[(3,4-dioxonaphthalen-1-yl)amino]oxyacetic acid?
2-[(3,4-dioxonaphthalen-1-yl)amino]oxyacetic acid has a molecular weight of 247.21 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dioxonaphthalen-1-yl)amino]oxyacetic acid is sourced from PubChem (CID 142672632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).