5-(4-nitrophenyl)-4-oxopentanoic acid

C11H11NO5 — CID 54077225

IUPAC5-(4-nitrophenyl)-4-oxopentanoic acid
SMILESO=C(O)CCC(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO5/c13-10(5-6-11(14)15)7-8-1-3-9(4-2-8)12(16)17/h1-4H,5-7H2,(H,14,15)
InChIKeyMKOAEGUCVRZAPS-UHFFFAOYSA-N
MW237.21 g/mol
LogP1.57
Rot. Bonds6

About 5-(4-nitrophenyl)-4-oxopentanoic acid

5-(4-nitrophenyl)-4-oxopentanoic acid (PubChem CID 54077225) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-4-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-nitrophenyl)-4-oxopentanoic acid
PubChem CID54077225
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name5-(4-nitrophenyl)-4-oxopentanoic acid
SMILESO=C(O)CCC(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO5/c13-10(5-6-11(14)15)7-8-1-3-9(4-2-8)12(16)17/h1-4H,5-7H2,(H,14,15)
InChIKeyMKOAEGUCVRZAPS-UHFFFAOYSA-N
XLogP1.57
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-(4-nitrophenyl)-3-oxobutanoic acid
CID 90710883
potassium 2-(4-nitrophenyl)acetate
CID 15261201
3-[4-(4-nitrophenoxy)phenyl]propanoic acid
CID 91871996
N-methyl-2-(4-nitrophenyl)acetamide
CID 3389164
3-(4-nitrophenyl)propanoate
CID 6923582
3-hydroxy-1-(4-nitrophenyl)butan-2-one
CID 90923881
4,4-bis(4-nitrophenyl)butanoic acid
CID 57006475
nitric acid;[2-(4-nitrophenyl)acetyl]azanide;yttrium
CID 58164995
benzenesulfonic acid;2-(4-nitrophenyl)acetic acid
CID 174453444
1-(4-nitrophenoxy)-3-phenylpropan-2-one
CID 61031518
(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]butanedioic acid
CID 71404929
4-[2-(4-nitrophenyl)ethylamino]butanoic acid
CID 43520095

Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)-4-oxopentanoic acid?
The IUPAC name of 5-(4-nitrophenyl)-4-oxopentanoic acid (CID 54077225) is 5-(4-nitrophenyl)-4-oxopentanoic acid.
What is the SMILES notation for 5-(4-nitrophenyl)-4-oxopentanoic acid?
The canonical SMILES for 5-(4-nitrophenyl)-4-oxopentanoic acid is O=C(O)CCC(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-(4-nitrophenyl)-4-oxopentanoic acid?
The InChIKey is MKOAEGUCVRZAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c13-10(5-6-11(14)15)7-8-1-3-9(4-2-8)12(16)17/h1-4H,5-7H2,(H,14,15).
What are the key properties of 5-(4-nitrophenyl)-4-oxopentanoic acid?
5-(4-nitrophenyl)-4-oxopentanoic acid has a molecular weight of 237.21 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)-4-oxopentanoic acid is sourced from PubChem (CID 54077225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).