3-methyl-4-(4-methyl-3-nitroanilino)oxolane-3-carboxylic acid

C13H16N2O5 — CID 66249715

IUPAC3-methyl-4-(4-methyl-3-nitroanilino)oxolane-3-carboxylic acid
SMILESCc1ccc(NC2COCC2(C)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-8-3-4-9(5-10(8)15(18)19)14-11-6-20-7-13(11,2)12(16)17/h3-5,11,14H,6-7H2,1-2H3,(H,16,17)
InChIKeyXVKNSEIMDDEGED-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.80
Rot. Bonds4

About 3-methyl-4-(4-methyl-3-nitroanilino)oxolane-3-carboxylic acid

3-methyl-4-(4-methyl-3-nitroanilino)oxolane-3-carboxylic acid (PubChem CID 66249715) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-methyl-4-(4-methyl-3-nitroanilino)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-(4-methyl-3-nitroanilino)oxolane-3-carboxylic acid
PubChem CID66249715
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name3-methyl-4-(4-methyl-3-nitroanilino)oxolane-3-carboxylic acid
SMILESCc1ccc(NC2COCC2(C)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-8-3-4-9(5-10(8)15(18)19)14-11-6-20-7-13(11,2)12(16)17/h3-5,11,14H,6-7H2,1-2H3,(H,16,17)
InChIKeyXVKNSEIMDDEGED-UHFFFAOYSA-N
XLogP1.80
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methyl-4-(3-nitroanilino)oxolane-3-carboxylic acid
CID 66248149
3-methyl-4-(2-nitroanilino)oxolane-3-carboxylic acid
CID 66248342
4-(4-carbamoyl-3-methylanilino)-3-methyloxolane-3-carboxylic acid
CID 81272965
4-[(6-methoxy-3-nitro-2-pyridinyl)amino]-3-methyloxolane-3-carboxylic acid
CID 115321252
3-methyl-4-[(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid
CID 66248927
3-methyl-4-[[2-(methylcarbamoyl)-4-pyridinyl]amino]oxolane-3-carboxylic acid
CID 66248530
4-[(3-cyano-5-nitro-2-pyridinyl)amino]-3-methyloxolane-3-carboxylic acid
CID 66249714
4-amino-N-(4-chloro-3-nitrophenyl)-3-methyloxolane-3-carboxamide
CID 66250811
1-(4-methyl-3-nitroanilino)cyclohexane-1-carboxylic acid
CID 62911078
4-[(3-bromo-4-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 81472353
N-(4-methyl-3-nitrophenyl)-5-nitrofuran-2-carboxamide
CID 17146040
4-[(3,5-dimethylphenyl)carbamoylamino]-3-methyloxolane-3-carboxylic acid
CID 66251119

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-methyl-3-nitroanilino)oxolane-3-carboxylic acid?
The IUPAC name of 3-methyl-4-(4-methyl-3-nitroanilino)oxolane-3-carboxylic acid (CID 66249715) is 3-methyl-4-(4-methyl-3-nitroanilino)oxolane-3-carboxylic acid.
What is the SMILES notation for 3-methyl-4-(4-methyl-3-nitroanilino)oxolane-3-carboxylic acid?
The canonical SMILES for 3-methyl-4-(4-methyl-3-nitroanilino)oxolane-3-carboxylic acid is Cc1ccc(NC2COCC2(C)C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-(4-methyl-3-nitroanilino)oxolane-3-carboxylic acid?
The InChIKey is XVKNSEIMDDEGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-8-3-4-9(5-10(8)15(18)19)14-11-6-20-7-13(11,2)12(16)17/h3-5,11,14H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-4-(4-methyl-3-nitroanilino)oxolane-3-carboxylic acid?
3-methyl-4-(4-methyl-3-nitroanilino)oxolane-3-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-methyl-3-nitroanilino)oxolane-3-carboxylic acid is sourced from PubChem (CID 66249715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).