nitro 2-oxo-3-phenylpropanoate

C9H7NO5 — CID 54202175

IUPACnitro 2-oxo-3-phenylpropanoate
SMILESO=C(Cc1ccccc1)C(=O)O[N+](=O)[O-]
InChIInChI=1S/C9H7NO5/c11-8(9(12)15-10(13)14)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyPQAGWHLREKAHAE-UHFFFAOYSA-N
MW209.16 g/mol
LogP0.53
Rot. Bonds4

About nitro 2-oxo-3-phenylpropanoate

nitro 2-oxo-3-phenylpropanoate (PubChem CID 54202175) has the molecular formula C9H7NO5 and a molecular weight of 209.16 g/mol. Its IUPAC name is nitro 2-oxo-3-phenylpropanoate.

Molecular Properties

Compound Namenitro 2-oxo-3-phenylpropanoate
PubChem CID54202175
Molecular FormulaC9H7NO5
Molecular Weight209.16 g/mol
Exact Mass209.03
IUPAC Namenitro 2-oxo-3-phenylpropanoate
SMILESO=C(Cc1ccccc1)C(=O)O[N+](=O)[O-]
InChIInChI=1S/C9H7NO5/c11-8(9(12)15-10(13)14)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyPQAGWHLREKAHAE-UHFFFAOYSA-N
XLogP0.53
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.16
LogP ≤ 50.53
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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Related Compounds

nitro 2,3-dioxo-4-phenylbutanoate
CID 174507409
1-O-benzyl 2-O-nitro oxalate
CID 174376297
O-nitro 2-phenylethanethioate
CID 139654311
phenyl 2-oxo-3-phenylpropanoate
CID 57172801
nitro 2-oxo-2-phenylacetate
CID 68906140
(3S)-4-nitro-1,3-diphenylbutan-2-one
CID 163572422
lithium 2-phenylacetate
CID 19205773
nitro (2R)-2-(benzylamino)-3-sulfanylpropanoate
CID 87646687
1-O-benzyl 4-O-nitro (Z)-but-2-enedioate
CID 174849176
pentyl 2-oxo-3-phenylpropanoate
CID 22404239
CID 174393592
CID 174393592
iron;tris(1-phenylbutane-2,3-dione)
CID 175715842

Frequently Asked Questions

What is the IUPAC name of nitro 2-oxo-3-phenylpropanoate?
The IUPAC name of nitro 2-oxo-3-phenylpropanoate (CID 54202175) is nitro 2-oxo-3-phenylpropanoate.
What is the SMILES notation for nitro 2-oxo-3-phenylpropanoate?
The canonical SMILES for nitro 2-oxo-3-phenylpropanoate is O=C(Cc1ccccc1)C(=O)O[N+](=O)[O-].
What is the InChIKey of nitro 2-oxo-3-phenylpropanoate?
The InChIKey is PQAGWHLREKAHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO5/c11-8(9(12)15-10(13)14)6-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of nitro 2-oxo-3-phenylpropanoate?
nitro 2-oxo-3-phenylpropanoate has a molecular weight of 209.16 g/mol, XLogP of 0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nitro 2-oxo-3-phenylpropanoate is sourced from PubChem (CID 54202175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).