2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid

C9H7NO6 — CID 166021267

IUPAC2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid
SMILESO=C(O)C(=O)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H7NO6/c11-8(12)9(13)16-5-6-3-1-2-4-7(6)10(14)15/h1-4H,5H2,(H,11,12)
InChIKeyBDNCMHNONCPGRK-UHFFFAOYSA-N
MW225.16 g/mol
LogP0.72
Rot. Bonds3

About 2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid

2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid (PubChem CID 166021267) has the molecular formula C9H7NO6 and a molecular weight of 225.16 g/mol. Its IUPAC name is 2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid
PubChem CID166021267
Molecular FormulaC9H7NO6
Molecular Weight225.16 g/mol
Exact Mass225.03
IUPAC Name2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid
SMILESO=C(O)C(=O)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H7NO6/c11-8(12)9(13)16-5-6-3-1-2-4-7(6)10(14)15/h1-4H,5H2,(H,11,12)
InChIKeyBDNCMHNONCPGRK-UHFFFAOYSA-N
XLogP0.72
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.16
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-nitrophenyl)methyl carbamate
CID 21490181
(2-nitrophenyl)methyl 2-phenylacetate
CID 2752985
(2-nitrophenyl)methyl 2,2-dihydroxyacetate
CID 70483540
(2-nitrophenyl)methyl deuteriophosphanylformate
CID 59423019
(2-nitrophenyl)methyl 4-bromo-3,5-dinitrobenzoate
CID 126189108
6-[(2-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 175958630
O-[(2-nitrophenyl)methyl]hydroxylamine
CID 2763494
bis[(2-nitrophenyl)methyl] piperazine-1,4-dicarboxylate
CID 87193432
(2-nitrophenyl)methyl naphthalene-1-carboxylate
CID 4572796
(2-nitrophenyl)methoxy-phenoxymethanethione
CID 154605920
(2-nitrophenyl)methyl 3-chlorobenzoate
CID 7838586
(2-nitrophenyl)methyl 3,4-dichlorobenzoate
CID 7864693

Frequently Asked Questions

What is the IUPAC name of 2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid?
The IUPAC name of 2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid (CID 166021267) is 2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid.
What is the SMILES notation for 2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid?
The canonical SMILES for 2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid is O=C(O)C(=O)OCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid?
The InChIKey is BDNCMHNONCPGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO6/c11-8(12)9(13)16-5-6-3-1-2-4-7(6)10(14)15/h1-4H,5H2,(H,11,12).
What are the key properties of 2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid?
2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid has a molecular weight of 225.16 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid is sourced from PubChem (CID 166021267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).