3-methyl-3-(4-nitrophenyl)pentanedioic acid

C12H13NO6 — CID 13495587

IUPAC3-methyl-3-(4-nitrophenyl)pentanedioic acid
SMILESCC(CC(=O)O)(CC(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13NO6/c1-12(6-10(14)15,7-11(16)17)8-2-4-9(5-3-8)13(18)19/h2-5H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyRKGYSTGIIHISRU-UHFFFAOYSA-N
MW267.24 g/mol
LogP1.80
Rot. Bonds6

About 3-methyl-3-(4-nitrophenyl)pentanedioic acid

3-methyl-3-(4-nitrophenyl)pentanedioic acid (PubChem CID 13495587) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is 3-methyl-3-(4-nitrophenyl)pentanedioic acid.

Molecular Properties

Compound Name3-methyl-3-(4-nitrophenyl)pentanedioic acid
PubChem CID13495587
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Name3-methyl-3-(4-nitrophenyl)pentanedioic acid
SMILESCC(CC(=O)O)(CC(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13NO6/c1-12(6-10(14)15,7-11(16)17)8-2-4-9(5-3-8)13(18)19/h2-5H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyRKGYSTGIIHISRU-UHFFFAOYSA-N
XLogP1.80
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.80
H-Bond Donors ≤ 52
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'}

Analyze 3-methyl-3-(4-nitrophenyl)pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-4-(4-nitrophenyl)pentan-2-one
CID 11000620
2-methyl-2-[4-(4-nitrophenyl)phenyl]propanoic acid
CID 82039226
2-[methyl-[2-methyl-2-(4-nitrophenyl)propanoyl]amino]acetic acid
CID 119346072
1-(2,3-dimethylbutan-2-yl)-4-nitrobenzene
CID 121011525
2-amino-2-(4-nitrophenyl)propan-1-ol
CID 55268506
1-[2-methyl-1-[2-methyl-2-(4-nitrophenyl)butoxy]butan-2-yl]-4-nitrobenzene
CID 57114959
2-methyl-2-(4-nitrophenyl)butanoyl chloride
CID 117047860
2-hydroxy-2-(4-nitrophenyl)-2-phenylacetamide
CID 18510702
[1,1-difluoro-2-methyl-1-(4-nitrophenyl)propan-2-yl] hydrogen carbonate
CID 177164602
[(2S)-3-hydroxy-2-methyl-2-(4-nitrophenyl)propyl] 2-methylpropanoate
CID 177451676
2-phenylpropan-2-yl 4-nitrobenzoate
CID 4207354
3-methyl-4-[2-(4-nitrophenyl)propan-2-ylamino]-4-oxobutanoic acid
CID 130408779

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(4-nitrophenyl)pentanedioic acid?
The IUPAC name of 3-methyl-3-(4-nitrophenyl)pentanedioic acid (CID 13495587) is 3-methyl-3-(4-nitrophenyl)pentanedioic acid.
What is the SMILES notation for 3-methyl-3-(4-nitrophenyl)pentanedioic acid?
The canonical SMILES for 3-methyl-3-(4-nitrophenyl)pentanedioic acid is CC(CC(=O)O)(CC(=O)O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-methyl-3-(4-nitrophenyl)pentanedioic acid?
The InChIKey is RKGYSTGIIHISRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6/c1-12(6-10(14)15,7-11(16)17)8-2-4-9(5-3-8)13(18)19/h2-5H,6-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-methyl-3-(4-nitrophenyl)pentanedioic acid?
3-methyl-3-(4-nitrophenyl)pentanedioic acid has a molecular weight of 267.24 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(4-nitrophenyl)pentanedioic acid is sourced from PubChem (CID 13495587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).