2-methyl-2-(2-nitrophenyl)butanedioic acid

C11H11NO6 — CID 117050108

IUPAC2-methyl-2-(2-nitrophenyl)butanedioic acid
SMILESCC(CC(=O)O)(C(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H11NO6/c1-11(10(15)16,6-9(13)14)7-4-2-3-5-8(7)12(17)18/h2-5H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyMBGOTLFMWCDQSD-UHFFFAOYSA-N
MW253.21 g/mol
LogP1.41
Rot. Bonds5

About 2-methyl-2-(2-nitrophenyl)butanedioic acid

2-methyl-2-(2-nitrophenyl)butanedioic acid (PubChem CID 117050108) has the molecular formula C11H11NO6 and a molecular weight of 253.21 g/mol. Its IUPAC name is 2-methyl-2-(2-nitrophenyl)butanedioic acid.

Molecular Properties

Compound Name2-methyl-2-(2-nitrophenyl)butanedioic acid
PubChem CID117050108
Molecular FormulaC11H11NO6
Molecular Weight253.21 g/mol
Exact Mass253.06
IUPAC Name2-methyl-2-(2-nitrophenyl)butanedioic acid
SMILESCC(CC(=O)O)(C(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H11NO6/c1-11(10(15)16,6-9(13)14)7-4-2-3-5-8(7)12(17)18/h2-5H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyMBGOTLFMWCDQSD-UHFFFAOYSA-N
XLogP1.41
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 51.41
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'}

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Related Compounds

2-methyl-2-(2-nitrophenyl)-3-phenylpropanoic acid
CID 117048118
3,3-dichloro-3-(2-nitrophenyl)propanoic acid
CID 142639886
(2-nitrophenyl)methanetricarboxylic acid
CID 140983410
ethyl 4-amino-2-methyl-2-(2-nitrophenyl)butanoate
CID 117049890
1,1-difluoro-2-(2-nitrophenyl)propan-2-ol
CID 80605364
1-amino-2-(2-nitrophenyl)propan-2-ol
CID 56635721
1-nitro-2-(2-nitropropan-2-yl)benzene
CID 87409221
1-tert-butyl-2-nitrobenzene;nitrous acid
CID 175422858
2-methyl-2-(2-nitrophenyl)-3-thiophen-2-ylpropanoyl chloride
CID 117048935
3-hydroxy-3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid
CID 66003127
methyl (2S)-2-amino-2-(2-nitrophenyl)propanoate
CID 175893615
3-hydroxy-1-(4-hydroxyphenyl)-3-(2-nitrophenyl)butan-2-one
CID 174612882

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-nitrophenyl)butanedioic acid?
The IUPAC name of 2-methyl-2-(2-nitrophenyl)butanedioic acid (CID 117050108) is 2-methyl-2-(2-nitrophenyl)butanedioic acid.
What is the SMILES notation for 2-methyl-2-(2-nitrophenyl)butanedioic acid?
The canonical SMILES for 2-methyl-2-(2-nitrophenyl)butanedioic acid is CC(CC(=O)O)(C(=O)O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-2-(2-nitrophenyl)butanedioic acid?
The InChIKey is MBGOTLFMWCDQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO6/c1-11(10(15)16,6-9(13)14)7-4-2-3-5-8(7)12(17)18/h2-5H,6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-methyl-2-(2-nitrophenyl)butanedioic acid?
2-methyl-2-(2-nitrophenyl)butanedioic acid has a molecular weight of 253.21 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-nitrophenyl)butanedioic acid is sourced from PubChem (CID 117050108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).