(2R)-2-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid

C11H11NO5 — CID 825773

IUPAC(2R)-2-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid
SMILESC[C@H](CC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C11H11NO5/c1-7(11(14)15)6-10(13)8-2-4-9(5-3-8)12(16)17/h2-5,7H,6H2,1H3,(H,14,15)/t7-/m1/s1
InChIKeyPRMRZXDCDPVYAZ-SSDOTTSWSA-N
MW237.21 g/mol
LogP1.89
Rot. Bonds5

About (2R)-2-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid

(2R)-2-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid (PubChem CID 825773) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is (2R)-2-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid
PubChem CID825773
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name(2R)-2-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid
SMILESC[C@H](CC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C11H11NO5/c1-7(11(14)15)6-10(13)8-2-4-9(5-3-8)12(16)17/h2-5,7H,6H2,1H3,(H,14,15)/t7-/m1/s1
InChIKeyPRMRZXDCDPVYAZ-SSDOTTSWSA-N
XLogP1.89
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 51.89
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-Nitrophenyl)acetic acid
CID 4661
p-Nitroacetophenone
CID 7487
Benzenepropanoic acid, 4-nitro-beta-oxo-, ethyl ester
CID 13281
4-Nitrobenzil
CID 283893
4-(4-Chloro-3-nitrophenyl)-3-methyl-4-oxobutanoic acid
CID 2874446
4-(4-Nitrophenyl)butyric acid
CID 79711
4-(3-Nitrophenyl)-4-oxobutanoic acid
CID 229505
3-(4-Nitrophenyl)propanoic acid
CID 85526
2-(4-Nitrophenyl)butyric acid
CID 24047
1-(4-Nitrophenyl)-1-propanone
CID 94726
1,3-Butanedione, 1-(4-nitrophenyl)-
CID 95162
4-Nitrophenylglyoxylic acid
CID 151940

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid?
The IUPAC name of (2R)-2-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid (CID 825773) is (2R)-2-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid is C[C@H](CC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of (2R)-2-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid?
The InChIKey is PRMRZXDCDPVYAZ-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H11NO5/c1-7(11(14)15)6-10(13)8-2-4-9(5-3-8)12(16)17/h2-5,7H,6H2,1H3,(H,14,15)/t7-/m1/s1.
What are the key properties of (2R)-2-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid?
(2R)-2-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid has a molecular weight of 237.21 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid is sourced from PubChem (CID 825773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).