methyl 3-(2-nitrophenyl)-2-oxopropanoate

C10H9NO5 — CID 3018840

IUPACmethyl 3-(2-nitrophenyl)-2-oxopropanoate
SMILESCOC(=O)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H9NO5/c1-16-10(13)9(12)6-7-4-2-3-5-8(7)11(14)15/h2-5H,6H2,1H3
InChIKeyBJUFXOPELRQGNJ-UHFFFAOYSA-N
MW223.18 g/mol
LogP0.88
Rot. Bonds4

About methyl 3-(2-nitrophenyl)-2-oxopropanoate

methyl 3-(2-nitrophenyl)-2-oxopropanoate (PubChem CID 3018840) has the molecular formula C10H9NO5 and a molecular weight of 223.18 g/mol. Its IUPAC name is methyl 3-(2-nitrophenyl)-2-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(2-nitrophenyl)-2-oxopropanoate
PubChem CID3018840
Molecular FormulaC10H9NO5
Molecular Weight223.18 g/mol
Exact Mass223.05
IUPAC Namemethyl 3-(2-nitrophenyl)-2-oxopropanoate
SMILESCOC(=O)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H9NO5/c1-16-10(13)9(12)6-7-4-2-3-5-8(7)11(14)15/h2-5H,6H2,1H3
InChIKeyBJUFXOPELRQGNJ-UHFFFAOYSA-N
XLogP0.88
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.18
LogP ≤ 50.88
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-nitrophenyl)-2-oxopropanoate?
The IUPAC name of methyl 3-(2-nitrophenyl)-2-oxopropanoate (CID 3018840) is methyl 3-(2-nitrophenyl)-2-oxopropanoate.
What is the SMILES notation for methyl 3-(2-nitrophenyl)-2-oxopropanoate?
The canonical SMILES for methyl 3-(2-nitrophenyl)-2-oxopropanoate is COC(=O)C(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 3-(2-nitrophenyl)-2-oxopropanoate?
The InChIKey is BJUFXOPELRQGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO5/c1-16-10(13)9(12)6-7-4-2-3-5-8(7)11(14)15/h2-5H,6H2,1H3.
What are the key properties of methyl 3-(2-nitrophenyl)-2-oxopropanoate?
methyl 3-(2-nitrophenyl)-2-oxopropanoate has a molecular weight of 223.18 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-nitrophenyl)-2-oxopropanoate is sourced from PubChem (CID 3018840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).