5-[(3-methyl-4-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid

C13H14N2O6 — CID 102688379

IUPAC5-[(3-methyl-4-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid
SMILESCc1cc(NC(=O)C2CCC(C(=O)O)O2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O6/c1-7-6-8(2-3-9(7)15(19)20)14-12(16)10-4-5-11(21-10)13(17)18/h2-3,6,10-11H,4-5H2,1H3,(H,14,16)(H,17,18)
InChIKeyYRJCKNUEZWCVCO-UHFFFAOYSA-N
MW294.26 g/mol
LogP1.47
Rot. Bonds4

About 5-[(3-methyl-4-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid

5-[(3-methyl-4-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid (PubChem CID 102688379) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is 5-[(3-methyl-4-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-methyl-4-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid
PubChem CID102688379
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name5-[(3-methyl-4-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid
SMILESCc1cc(NC(=O)C2CCC(C(=O)O)O2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O6/c1-7-6-8(2-3-9(7)15(19)20)14-12(16)10-4-5-11(21-10)13(17)18/h2-3,6,10-11H,4-5H2,1H3,(H,14,16)(H,17,18)
InChIKeyYRJCKNUEZWCVCO-UHFFFAOYSA-N
XLogP1.47
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 51.47
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

(2R,5S)-5-[(3,5-dimethylphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102944368
(2R,5S)-5-[(2-methyl-3-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102944510
3-methyl-N-(3-methyl-4-nitrophenyl)pyrrolidine-2-carboxamide
CID 102779250
(2R,6S)-2,6-dimethyl-N-(3-methyl-4-nitrophenyl)morpholine-4-carboxamide
CID 75509755
N-(3-methyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 83191745
2-methyl-N-(3-methyl-4-nitrophenyl)oxirane-2-carboxamide
CID 71420003
5-[(5-methyl-3-pyridinyl)carbamoyl]oxolane-2-carboxylic acid
CID 107584585
(2R,5S)-5-(pyridin-4-ylcarbamoyl)oxolane-2-carboxylic acid
CID 102944564
5-[(4-methylsulfanylphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102687584
(2R,5S)-5-[[4-(dimethylamino)phenyl]carbamoyl]oxolane-2-carboxylic acid
CID 102944542
(2R,5S)-5-[(4-bromo-3-methoxyphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102945585
2,2-dimethyl-3-(3-methyl-4-nitroanilino)-3-oxopropanoic acid
CID 82821763

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methyl-4-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(3-methyl-4-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid (CID 102688379) is 5-[(3-methyl-4-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(3-methyl-4-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(3-methyl-4-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid is Cc1cc(NC(=O)C2CCC(C(=O)O)O2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[(3-methyl-4-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid?
The InChIKey is YRJCKNUEZWCVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O6/c1-7-6-8(2-3-9(7)15(19)20)14-12(16)10-4-5-11(21-10)13(17)18/h2-3,6,10-11H,4-5H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 5-[(3-methyl-4-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid?
5-[(3-methyl-4-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid has a molecular weight of 294.26 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methyl-4-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 102688379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).