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

C12H13NO5 — CID 45156420

IUPAC3,3-dimethyl-4-(3-nitrophenyl)-4-oxobutanoic acid
SMILESCC(C)(CC(=O)O)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H13NO5/c1-12(2,7-10(14)15)11(16)8-4-3-5-9(6-8)13(17)18/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyHVGLDRVQEDSUMP-UHFFFAOYSA-N
MW251.24 g/mol
LogP2.28
Rot. Bonds5

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

3,3-dimethyl-4-(3-nitrophenyl)-4-oxobutanoic acid (PubChem CID 45156420) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 3,3-dimethyl-4-(3-nitrophenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-(3-nitrophenyl)-4-oxobutanoic acid
PubChem CID45156420
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name3,3-dimethyl-4-(3-nitrophenyl)-4-oxobutanoic acid
SMILESCC(C)(CC(=O)O)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H13NO5/c1-12(2,7-10(14)15)11(16)8-4-3-5-9(6-8)13(17)18/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyHVGLDRVQEDSUMP-UHFFFAOYSA-N
XLogP2.28
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 52.28
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

3-hydroxy-3-methyl-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 66002927
ethyl 2-amino-2-methyl-3-(3-nitrophenyl)-3-oxopropanoate
CID 57199121
4-methyl-4-[(3-nitrobenzoyl)amino]pentanoic acid
CID 62043921
2-bromo-2-methylsulfonyl-1-(3-nitrophenyl)butan-1-one
CID 102549908
4-(3-nitrobenzoyl)benzoic acid
CID 803392
2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249
2-[carboxymethyl-(3-nitrobenzoyl)amino]acetic acid
CID 63651373
4,4-difluoro-1-(3-nitrophenyl)pentane-1,3-dione
CID 114249528
(E)-4-hydroxy-3-(3-nitrophenyl)pent-3-en-2-one
CID 15191174
benzamide;3-nitrobenzoic acid
CID 139144379
1-(3-nitrophenyl)ethenol
CID 12600881
3-nitrobenzoyl iodide
CID 87511250

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(3-nitrophenyl)-4-oxobutanoic acid?
The IUPAC name of 3,3-dimethyl-4-(3-nitrophenyl)-4-oxobutanoic acid (CID 45156420) is 3,3-dimethyl-4-(3-nitrophenyl)-4-oxobutanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-(3-nitrophenyl)-4-oxobutanoic acid?
The canonical SMILES for 3,3-dimethyl-4-(3-nitrophenyl)-4-oxobutanoic acid is CC(C)(CC(=O)O)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3,3-dimethyl-4-(3-nitrophenyl)-4-oxobutanoic acid?
The InChIKey is HVGLDRVQEDSUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-12(2,7-10(14)15)11(16)8-4-3-5-9(6-8)13(17)18/h3-6H,7H2,1-2H3,(H,14,15).
What are the key properties of 3,3-dimethyl-4-(3-nitrophenyl)-4-oxobutanoic acid?
3,3-dimethyl-4-(3-nitrophenyl)-4-oxobutanoic acid has a molecular weight of 251.24 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(3-nitrophenyl)-4-oxobutanoic acid is sourced from PubChem (CID 45156420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).