4-(4-nitrophenyl)-3-oxobutanoic acid

C10H9NO5 — CID 90710883

IUPAC4-(4-nitrophenyl)-3-oxobutanoic acid
SMILESO=C(O)CC(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9NO5/c12-9(6-10(13)14)5-7-1-3-8(4-2-7)11(15)16/h1-4H,5-6H2,(H,13,14)
InChIKeyUFALJKFNDIWEHZ-UHFFFAOYSA-N
MW223.18 g/mol
LogP1.18
Rot. Bonds5

About 4-(4-nitrophenyl)-3-oxobutanoic acid

4-(4-nitrophenyl)-3-oxobutanoic acid (PubChem CID 90710883) has the molecular formula C10H9NO5 and a molecular weight of 223.18 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-3-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-nitrophenyl)-3-oxobutanoic acid
PubChem CID90710883
Molecular FormulaC10H9NO5
Molecular Weight223.18 g/mol
Exact Mass223.05
IUPAC Name4-(4-nitrophenyl)-3-oxobutanoic acid
SMILESO=C(O)CC(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9NO5/c12-9(6-10(13)14)5-7-1-3-8(4-2-7)11(15)16/h1-4H,5-6H2,(H,13,14)
InChIKeyUFALJKFNDIWEHZ-UHFFFAOYSA-N
XLogP1.18
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.18
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

5-(4-nitrophenyl)-4-oxopentanoic acid
CID 54077225
potassium 2-(4-nitrophenyl)acetate
CID 15261201
N-methyl-2-(4-nitrophenyl)acetamide
CID 3389164
(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]butanedioic acid
CID 71404929
1-(4-nitrophenyl)-2-[4-[4-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]phenyl]ethanone
CID 159718467
N-(2-hydroxyethyl)-2-(4-nitrophenyl)acetamide
CID 2054852
N-cyclopropyl-2-(4-nitrophenyl)acetamide
CID 4249885
3-hydroxy-1-(4-nitrophenyl)butan-2-one
CID 90923881
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
1-(4-nitrophenyl)sulfanyl-3-phenylpropan-2-one
CID 43801519

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)-3-oxobutanoic acid?
The IUPAC name of 4-(4-nitrophenyl)-3-oxobutanoic acid (CID 90710883) is 4-(4-nitrophenyl)-3-oxobutanoic acid.
What is the SMILES notation for 4-(4-nitrophenyl)-3-oxobutanoic acid?
The canonical SMILES for 4-(4-nitrophenyl)-3-oxobutanoic acid is O=C(O)CC(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-nitrophenyl)-3-oxobutanoic acid?
The InChIKey is UFALJKFNDIWEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO5/c12-9(6-10(13)14)5-7-1-3-8(4-2-7)11(15)16/h1-4H,5-6H2,(H,13,14).
What are the key properties of 4-(4-nitrophenyl)-3-oxobutanoic acid?
4-(4-nitrophenyl)-3-oxobutanoic acid has a molecular weight of 223.18 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-3-oxobutanoic acid is sourced from PubChem (CID 90710883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).