2-(4-carboxy-3-methyl-2-nitrophenyl)-2-methylpropanedioic acid

C12H11NO8 — CID 67598008

IUPAC2-(4-carboxy-3-methyl-2-nitrophenyl)-2-methylpropanedioic acid
SMILESCc1c(C(=O)O)ccc(C(C)(C(=O)O)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H11NO8/c1-5-6(9(14)15)3-4-7(8(5)13(20)21)12(2,10(16)17)11(18)19/h3-4H,1-2H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyJZXHRPPLEPEQOC-UHFFFAOYSA-N
MW297.22 g/mol
LogP1.03
Rot. Bonds5

About 2-(4-carboxy-3-methyl-2-nitrophenyl)-2-methylpropanedioic acid

2-(4-carboxy-3-methyl-2-nitrophenyl)-2-methylpropanedioic acid (PubChem CID 67598008) has the molecular formula C12H11NO8 and a molecular weight of 297.22 g/mol. Its IUPAC name is 2-(4-carboxy-3-methyl-2-nitrophenyl)-2-methylpropanedioic acid.

Molecular Properties

Compound Name2-(4-carboxy-3-methyl-2-nitrophenyl)-2-methylpropanedioic acid
PubChem CID67598008
Molecular FormulaC12H11NO8
Molecular Weight297.22 g/mol
Exact Mass297.05
IUPAC Name2-(4-carboxy-3-methyl-2-nitrophenyl)-2-methylpropanedioic acid
SMILESCc1c(C(=O)O)ccc(C(C)(C(=O)O)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H11NO8/c1-5-6(9(14)15)3-4-7(8(5)13(20)21)12(2,10(16)17)11(18)19/h3-4H,1-2H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyJZXHRPPLEPEQOC-UHFFFAOYSA-N
XLogP1.03
TPSA155.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-cyano-2-methyl-3-nitrobenzoic acid
CID 131609575
4-methoxycarbonyl-2-methyl-3-nitrobenzoic acid
CID 67856301
4-fluoro-3-methyl-2-nitrobenzoic acid
CID 53430691
3-methyl-4-nitro-1H-indole-2,5-dicarboxylic acid
CID 131884124
2,3-dimethylterephthalic acid
CID 158313107
4-(4-carboxyphenyl)-2,3-dinitrobenzoic acid
CID 141376234
3-acetyloxy-2-methyl-4-nitrobenzoic acid
CID 151219884
4-bromo-2,5-dimethyl-3-nitrobenzoic acid
CID 89052695
4-methyl-2-nitro-3-propylbenzoic acid
CID 142279411
3-ethenoxy-4-methyl-2-nitrobenzoic acid
CID 90081424
1,3-dimethyl-2-nitro-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene
CID 66719871
2-methyl-4-(trichloromethyl)benzene-1,3-dicarboxylic acid
CID 159775036

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-3-methyl-2-nitrophenyl)-2-methylpropanedioic acid?
The IUPAC name of 2-(4-carboxy-3-methyl-2-nitrophenyl)-2-methylpropanedioic acid (CID 67598008) is 2-(4-carboxy-3-methyl-2-nitrophenyl)-2-methylpropanedioic acid.
What is the SMILES notation for 2-(4-carboxy-3-methyl-2-nitrophenyl)-2-methylpropanedioic acid?
The canonical SMILES for 2-(4-carboxy-3-methyl-2-nitrophenyl)-2-methylpropanedioic acid is Cc1c(C(=O)O)ccc(C(C)(C(=O)O)C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-(4-carboxy-3-methyl-2-nitrophenyl)-2-methylpropanedioic acid?
The InChIKey is JZXHRPPLEPEQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO8/c1-5-6(9(14)15)3-4-7(8(5)13(20)21)12(2,10(16)17)11(18)19/h3-4H,1-2H3,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 2-(4-carboxy-3-methyl-2-nitrophenyl)-2-methylpropanedioic acid?
2-(4-carboxy-3-methyl-2-nitrophenyl)-2-methylpropanedioic acid has a molecular weight of 297.22 g/mol, XLogP of 1.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxy-3-methyl-2-nitrophenyl)-2-methylpropanedioic acid is sourced from PubChem (CID 67598008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).