3-[(2,4-dimethyl-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid

C14H16N2O6 — CID 122108235

IUPAC3-[(2,4-dimethyl-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid
SMILESCc1cc(C)c([N+](=O)[O-])cc1C(=O)NC1(C(=O)O)CCOC1
InChIInChI=1S/C14H16N2O6/c1-8-5-9(2)11(16(20)21)6-10(8)12(17)15-14(13(18)19)3-4-22-7-14/h5-6H,3-4,7H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyYMJRHAFDJXYVEV-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.19
Rot. Bonds4

About 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid

3-[(2,4-dimethyl-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid (PubChem CID 122108235) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2,4-dimethyl-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid
PubChem CID122108235
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Name3-[(2,4-dimethyl-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid
SMILESCc1cc(C)c([N+](=O)[O-])cc1C(=O)NC1(C(=O)O)CCOC1
InChIInChI=1S/C14H16N2O6/c1-8-5-9(2)11(16(20)21)6-10(8)12(17)15-14(13(18)19)3-4-22-7-14/h5-6H,3-4,7H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyYMJRHAFDJXYVEV-UHFFFAOYSA-N
XLogP1.19
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.19
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-[(2-fluoro-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid
CID 64889965
3-[(4-hydroxy-3-methylbenzoyl)amino]oxolane-3-carboxylic acid
CID 107674961
3-[(2-chloro-6-nitrobenzoyl)amino]oxolane-3-carboxylic acid
CID 64890571
3-[(4-fluoro-3-methylbenzoyl)amino]oxolane-3-carboxylic acid
CID 64890379
3-[(4-bromo-3-methylbenzoyl)amino]oxolane-3-carboxylic acid
CID 113396648
3-(4-chloro-2-nitroanilino)oxolane-3-carboxylic acid
CID 64887931
4-[(4-methyl-5-nitro-2-pyridinyl)amino]oxane-4-carboxylic acid
CID 115292058
3-(2,4-dinitroanilino)oxolane-3-carboxylic acid
CID 64888318
3-(3-methyl-5-nitroanilino)oxolane-3-carboxylic acid
CID 112648648
3-[(5-chloro-2-iodobenzoyl)amino]oxolane-3-carboxylic acid
CID 103925892
(3S)-3-[(3,5-dihydroxybenzoyl)amino]oxolane-3-carboxylic acid
CID 141279182
3-[(4-chloro-2,5-difluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 82783105

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid (CID 122108235) is 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid is Cc1cc(C)c([N+](=O)[O-])cc1C(=O)NC1(C(=O)O)CCOC1.
What is the InChIKey of 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid?
The InChIKey is YMJRHAFDJXYVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6/c1-8-5-9(2)11(16(20)21)6-10(8)12(17)15-14(13(18)19)3-4-22-7-14/h5-6H,3-4,7H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid?
3-[(2,4-dimethyl-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid has a molecular weight of 308.29 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 122108235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).